CN110676382B - Method for controlling self-assembly metal organic interface molecular switch conversion through surface strain - Google Patents
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- 238000000034 method Methods 0.000 title claims abstract description 33
- 238000006243 chemical reaction Methods 0.000 title claims abstract description 16
- 239000002184 metal Substances 0.000 title claims abstract description 16
- 229910052751 metal Inorganic materials 0.000 title claims abstract description 16
- 238000001338 self-assembly Methods 0.000 title claims abstract description 11
- KYQCOXFCLRTKLS-UHFFFAOYSA-N Pyrazine Chemical compound C1=CN=CC=N1 KYQCOXFCLRTKLS-UHFFFAOYSA-N 0.000 claims abstract description 128
- 238000001179 sorption measurement Methods 0.000 claims abstract description 120
- PCNDJXKNXGMECE-UHFFFAOYSA-N Phenazine Natural products C1=CC=CC2=NC3=CC=CC=C3N=C21 PCNDJXKNXGMECE-UHFFFAOYSA-N 0.000 claims abstract description 64
- 239000000126 substance Substances 0.000 claims abstract description 36
- 238000005381 potential energy Methods 0.000 claims abstract description 19
- 230000007704 transition Effects 0.000 claims abstract description 13
- 230000008859 change Effects 0.000 claims abstract description 7
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- 230000004888 barrier function Effects 0.000 claims abstract description 3
- 239000010949 copper Substances 0.000 claims description 87
- MWPLVEDNUUSJAV-UHFFFAOYSA-N anthracene Chemical compound C1=CC=CC2=CC3=CC=CC=C3C=C21 MWPLVEDNUUSJAV-UHFFFAOYSA-N 0.000 claims description 20
- RYGMFSIKBFXOCR-UHFFFAOYSA-N Copper Chemical compound [Cu] RYGMFSIKBFXOCR-UHFFFAOYSA-N 0.000 claims description 10
- 125000004432 carbon atom Chemical group C* 0.000 claims description 10
- 238000005457 optimization Methods 0.000 claims description 10
- 239000000463 material Substances 0.000 claims description 8
- 125000004429 atom Chemical group 0.000 claims description 6
- 229910052802 copper Inorganic materials 0.000 claims description 5
- 238000003775 Density Functional Theory Methods 0.000 claims description 3
- 238000004364 calculation method Methods 0.000 claims description 3
- 230000008569 process Effects 0.000 claims description 3
- 230000003993 interaction Effects 0.000 abstract description 3
- 239000000758 substrate Substances 0.000 abstract description 2
- 238000004375 physisorption Methods 0.000 description 9
- 238000010586 diagram Methods 0.000 description 8
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- 230000005684 electric field Effects 0.000 description 4
- 238000005516 engineering process Methods 0.000 description 4
- 230000006872 improvement Effects 0.000 description 3
- 238000011160 research Methods 0.000 description 3
- 238000013461 design Methods 0.000 description 2
- 238000002347 injection Methods 0.000 description 2
- 239000007924 injection Substances 0.000 description 2
- XUIMIQQOPSSXEZ-UHFFFAOYSA-N Silicon Chemical compound [Si] XUIMIQQOPSSXEZ-UHFFFAOYSA-N 0.000 description 1
- 238000013459 approach Methods 0.000 description 1
- DMLAVOWQYNRWNQ-UHFFFAOYSA-N azobenzene Chemical compound C1=CC=CC=C1N=NC1=CC=CC=C1 DMLAVOWQYNRWNQ-UHFFFAOYSA-N 0.000 description 1
- 230000009286 beneficial effect Effects 0.000 description 1
- 239000000969 carrier Substances 0.000 description 1
- 230000000052 comparative effect Effects 0.000 description 1
- 230000008878 coupling Effects 0.000 description 1
- 238000010168 coupling process Methods 0.000 description 1
- 238000005859 coupling reaction Methods 0.000 description 1
- 230000007547 defect Effects 0.000 description 1
- 230000005611 electricity Effects 0.000 description 1
- 229910052739 hydrogen Inorganic materials 0.000 description 1
- 239000001257 hydrogen Substances 0.000 description 1
- 238000004776 molecular orbital Methods 0.000 description 1
- 230000002441 reversible effect Effects 0.000 description 1
- 229910052710 silicon Inorganic materials 0.000 description 1
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- 230000000638 stimulation Effects 0.000 description 1
- 238000000844 transformation Methods 0.000 description 1
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Abstract
The invention discloses a method for controlling the conversion of a self-assembled metal-organic interface molecular switch through surface strain. The method comprises the following steps: pyrazine molecules are adsorbed on the surface of Cu (111) to obtain a stable physical adsorption state and chemical adsorption state self-assembly structure; calculating an adsorption potential energy curve of pyrazine molecules on the surface of Cu (111) to obtain a switch transition energy barrier; by changing the size of a construction unit cell, respectively applying tensile strain and compressive strain to the surface of Cu (111), and changing the relative stability of pyrazine molecules in the physical adsorption state and the chemical adsorption state of the surface of Cu (111); screening out strain capable of driving pyrazine molecules to be converted between a physical adsorption state and a chemical adsorption state, and realizing control on conversion of the self-assembly molecular switch by adopting the strain. The method can indiscriminately change the interaction between all molecules on the metal surface and the substrate by applying strain on the surface, and can induce all molecules on the metal surface to be accurately, controllably and reversibly transformed between a chemical adsorption state and a physical adsorption state.
Description
Technical Field
The invention relates to the field of molecular devices, in particular to a method for controlling the conversion of a self-assembled metal-organic interface molecular switch through surface strain.
Background
Device miniaturization is a hot spot of research in the international information and material fields, and developed countries typified by the united states place the design of new logic memory devices at strategic heights. IBM corporation indicates that molecular switching technology is one of the most feasible ways to miniaturize memory devices at the present time, and is expected to replace current silicon chip technology to fabricate ultra-miniature processors. However, the currently designed monomolecular switch has problems of low repeatability, low stability and the like. Therefore, designing a series of high-performance self-assembled molecular switches is a necessary approach to the bottleneck of miniaturization of devices.
The interface formed by coupling the metal surface and the organic molecule has abundant physical and chemical properties, and the molecule can grow spontaneously on the metal surface to form a regular self-assembly structure, so that the metal organic interface system has great research potential in the aspect of design of a self-assembly molecular switch. The interaction of the interface is complex, including covalent bond, Paul's repulsion force, van der Waals' force and hydrogen bond, etc., the interface structure formed plays a decisive role to the electricity, optics and transport properties of the material, and how to realize the controllable transformation of a plurality of molecules in the self-assembly system becomes an important prerequisite for designing the self-assembly molecular switch. The method adopts a first principle, researches the regulation and control of strain on the structure and stability of the self-assembled metal-organic interface, and realizes the accurate and controllable transformation of all molecular states on the metal surface.
The document nat, nanotechnol.3,649-653(2008) teaches that a plurality of azobenzene molecules are induced to be transformed in a certain area on the surface of Au (111) by using an electric field, but the transformation capability of the molecules under the stimulation of the electric field depends on the adsorption position on the surface of Au (111), which results in that all molecules on the surface cannot realize uniform state transformation, and a noise signal is generated in practical application. In another working Nano lett.16,93-97(2016), the on-off state of a dithienylanthracene molecule adsorbed on a certain area of the copper surface can be simultaneously controlled by injecting carriers, the molecular transition is independent of the adsorption position, however, the transition power of the molecular state rapidly decays with the increase of the distance between the molecule and the stimulus source, and when the molecule is far away from the stimulus source, the molecule is difficult to realize controllable on-off transition. Therefore, the current technical means such as electric field and carrier injection for the self-assembled molecular switch conversion have certain limitations.
Disclosure of Invention
Aiming at the problem that the existing molecular switch technology can not effectively control a plurality of molecules to realize accurate conversion, the invention takes surface strain as a driving force to realize accurate, controllable and reversible conversion of the plurality of molecules on the metal surface, and provides a method for controlling the conversion of a self-assembly metal organic interface molecular switch through the surface strain.
In order to solve the technical problems, the invention adopts the technical scheme that:
a method for controlling the switching transition of self-assembled metal-organic interface molecules through surface strain at least comprises the following steps:
(1) obtaining a pure Cu (111) surface from a copper bulk phase, constructing a 3X 1 Cu (111) surface, and optimizing the structure of the Cu (111) surface;
(2) constructing initial adsorption configurations of pyrazine molecules at different positions on the surface of Cu (111), performing structure optimization to obtain stable self-assembly structures in a physical adsorption state and a chemical adsorption state, and calculating an adsorption potential energy curve of the pyrazine molecules on the surface of Cu (111) to obtain a switch transition energy barrier;
(3) respectively applying tensile strain and compressive strain to the surface of Cu (111) by changing the size of a constructed unit cell, changing the relative stability of pyrazine molecules in a physical adsorption state and a chemical adsorption state on the surface of Cu (111), and establishing a numerical relationship between the magnitude of strain and physical adsorption energy and chemical adsorption energy of pyrazine molecules;
(4) calculating an adsorption potential energy curve of the pyrazine molecules on the surface of Cu (111) under different strains, screening out the strain capable of driving the pyrazine molecules to be converted between a physical adsorption state and a chemical adsorption state, and realizing the control of the conversion of the self-assembled molecular switch by adopting the screened strain to obtain the strain-controlled self-assembled molecular switch.
Introducing a copper unit cell structure by using Materials Studio software, and adopting PBE + vdW surf The DFT method of (1) optimizes the lattice constant; cutting the optimized Cu unit cell to obtain an 8-layer Cu (111) surface of 1 multiplied by 1; a 3 × 3 × 1 Cu (111) surface was created using the supercell function.
The method for constructing the initial adsorption configuration of the pyrazine molecules on the Cu (111) surface is as follows:
the pyrazine molecules are established by adopting Materials studio, the molecules are placed to eight initial adsorption positions, the initial distances between the molecules and the surface are set to be 3 angstroms and 2 angstroms respectively, and the pyrazine molecules are used for obtaining interface structures in a physical adsorption state and a chemical adsorption state respectively.
The method for calculating the adsorption potential energy curve is as follows:
and (3) changing the distance between four carbon atoms in the molecule and the surface of the Cu (111), and carrying out structure optimization on the Cu (111), wherein in the optimization process, the Z coordinate of the carbon atoms is fixed, only X and Y direction coordinates are relaxed, and the rest atoms are fully relaxed, so that a potential energy curve of the pyrazine molecule and the surface of the Cu (111) with the change of the binding energy along with the adsorption height is finally obtained.
The method of straining Cu (111) is as follows:
the construction unit cell is changed simultaneously according to the percentageX, Y, Z, fixing the four layers of metal atoms below, and optimizing the structure of the system, wherein the strain calculation formula is epsilon (a-a) 0 )/a 0 Where ε is the magnitude of the strain, negative is the compressive strain, positive is the tensile strain, a is the dimension of the post-strained construction cell along the X (Y, Z) axis, a 0 To maintain the cell dimensions along the X (Y, Z) axis when no strain is applied, the epsilon in the X, Y, Z direction needs to be uniform.
The method for changing the relative stability of the physical adsorption state and the chemical adsorption state of pyrazine molecules on the Cu (111) surface is as follows:
the strain value interval is-3%, the negative value is compressive strain, the positive value is tensile strain, carbon atoms in pyrazine molecules are respectively fixed at a distance of 2.2 angstroms and 2.8 angstroms from the surface of Cu (111), wherein 2.2 angstroms and 2.8 angstroms respectively correspond to a chemical adsorption height and a physical adsorption height, then an adsorption system is optimized to obtain adsorption energy of a corresponding structure, and the change of the adsorption energy of the physical adsorption state and the chemical adsorption state of the pyrazine molecules under different strains is compared.
The method for screening out the strain capable of driving the pyrazine molecule to generate the transition between the physical adsorption state and the chemical adsorption state is as follows:
the strain value interval is-3%, the negative value is compressive strain, the positive value is tensile strain, under the condition of selecting numerical strain, an adsorption potential energy curve of pyrazine molecules on a Cu (111) surface is calculated, the strain range of an adsorption system only having a physical adsorption state and a chemical adsorption state is recorded, the strain only having the physical adsorption state is used for driving the conversion from the chemical adsorption state to the physical adsorption state, and the strain only having the chemical adsorption state is used for driving the conversion from the physical adsorption state to the chemical adsorption state.
Compared with the prior art, the invention has the beneficial effects that:
1. by applying strain on the surface, the interaction between all molecules on the metal surface and the substrate can be indiscriminately changed, and the defect that the traditional technologies such as carrier injection, electric field and the like attenuate along with distance does not exist; 2. the physical adsorption state of molecules on the copper surface can be eliminated through tensile strain, and the chemical adsorption state of the molecules on the copper surface can be eliminated through compressive strain, so that all molecules on the metal surface are induced to be accurately, controllably and reversibly transformed between the chemical adsorption state and the physical adsorption state, and finally, the method for driving a plurality of molecules in the self-assembled molecular switch to be transformed simultaneously and reliably is realized.
Drawings
Fig. 1 is a diagram of eight initial adsorption sites of pyrazine molecules of the present invention on the Cu (111) surface.
Fig. 2 is a structural diagram of the pyrazine molecule of the present invention in the physisorbed state and the chemisorbed state on the Cu (111) surface.
Fig. 3 is a graph showing adsorption potential of pyrazine molecules of the present invention on the Cu (111) surface.
Fig. 4 is a schematic diagram of the adsorption energy of pyrazine molecules in the physisorption state and the chemisorption state on the Cu (111) surface under different strains according to the present invention.
Fig. 5 is a graph of the adsorption potential energy of pyrazine molecules on the Cu (111) surface at 1.5% compressive strain according to the present invention.
Fig. 6 is a graph of the adsorption potential energy of pyrazine molecules on the Cu (111) surface at 1.5% tensile strain according to the present invention.
FIG. 7 is a graph of the projected density of molecular states for pyrazine/Cu (111) systems of the present invention at 1.5% compressive strain and 1.5% tensile strain.
FIG. 8 is a model graph of the pyrazine/Cu (111) system of the present invention at a 1.5% compressive strain.
FIG. 9 is a diagram of a model for the transport of pyrazine/Cu (111) systems of the present invention at 1.5% tensile strain.
FIG. 10 is a graph of the current-voltage characteristics of pyrazine/Cu (111) systems of the present invention at 1.5% compressive strain and 1.5% tensile strain.
Fig. 11 is a graph of the adsorption potential energy of pyrazine molecules on the Cu (111) surface at 3% compressive strain according to the present invention.
Fig. 12 is a schematic structural view of an anthracene molecule of the invention.
FIG. 13 is a graph showing the adsorption structure of the anthracene molecule/Cu (111) system of the present invention at 1.5% compressive strain.
FIG. 14 is an adsorption structure diagram of the anthracene molecule/Cu (111) system of the invention at 1.5% tensile strain.
Fig. 15 is a schematic diagram of the structure of a diselenophenanthrene molecule of the present invention.
FIG. 16 is a diagram of the adsorption structure of the diselenophenanthrene molecule/Cu (111) system of the present invention at 1.5% compressive strain.
FIG. 17 is a diagram of the adsorption structure of the diselenophenanthrene molecule/Cu (111) system of the present invention at 1.5% tensile strain.
Fig. 18 is a graph of the adsorption potential energy of pyrazine molecules on the Cu (111) surface at 0.9% tensile strain according to the present invention.
Detailed Description
The following detailed description of the preferred embodiments of the invention refers to the accompanying drawings.
Example 1
(1) Introducing a copper unit cell structure by using Materials Studio software, and adopting PBE + vdW surf The DFT method of (1) optimizes the lattice constant; cutting the optimized Cu unit cell to obtain an 8-layer Cu (111) surface of 1 multiplied by 1; a 3 × 3 × 1 Cu (111) surface was created using the supercell function. Pyrazine molecules were built using Materials studio and placed in eight initial adsorption positions, as shown in fig. 1, with a distance of 2 angstroms and 3 angstroms from the surface. These structures were optimized to obtain the most stable physisorption and chemisorption structures, as shown in figure 2.
(2) Changing the distance between four carbon atoms in the middle of the molecule and the surface of the Cu (111), and carrying out structure optimization on the carbon atoms, wherein in the optimization process, the Z coordinate of the carbon atoms is fixed, only X and Y direction coordinates are relaxed, and the rest atoms are fully relaxed, so that a potential energy curve of the pyrazine molecule and the surface of the Cu (111) with the change of the binding energy along with the adsorption height is obtained, as shown in figure 3.
(3) Applying strain to Cu (111), simultaneously changing the size of a construction unit cell in the X, Y, Z direction according to percentage, fixing the lower four layers of metal atoms, and carrying out structural optimization on the system, wherein the strain calculation formula is epsilon (a-a) 0 )/a 0 Where ε is the magnitude of the strain, negative is the compressive strain, positive is the tensile strain, a is the dimension of the post-strained construction cell along the X (Y, Z) axis, a 0 To maintain the cell dimensions along the X (Y, Z) axis when no strain is applied, the epsilon in the X, Y, Z direction needs to be uniform.
(4) The adsorption energy of pyrazine molecules in a physical adsorption state and a chemical adsorption state on the Cu (111) surface under 1.5% compressive strain and 1.5% tensile strain is calculated. Under different strains, carbon atoms in pyrazine molecules are fixed at adsorption heights of 2.2 angstroms and 2.8 angstroms respectively, an adsorption system is optimized, and adsorption energy of a corresponding structure is obtained, as shown in fig. 4.
(5) Calculating an adsorption potential energy curve of the pyrazine molecules under 1.5% compressive strain and 1.5% tensile strain, and finding that when 1.5% compressive strain is applied, the pyrazine molecules only have a physical adsorption state on the surface of Cu (111), and the conversion of the molecules from a chemical adsorption state to a physical adsorption state can be realized, as shown in fig. 5; at 1.5% tensile strain, with only the chemisorbed state, a transition of the molecule from the physisorbed state to the chemical state can be achieved, as shown in fig. 6.
(6) The interfacial electronic properties of the adsorption system at 1.5% compressive strain and 1.5% tensile strain were calculated and significant differences in molecular orbital broadening were found, as shown in fig. 7. And taking the screened structures under two strain conditions as one side of a transport model, adding a single copper atom on the surface of pure Cu (111), and taking the single copper atom as the other side, wherein the metal distance between the two sides is 6 angstroms. The transport model is constructed by using ATK software, as shown in FIGS. 8 and 9. Calculating the current-voltage characteristic curve of the transport system under the bias voltage of 0-0.4V, as shown in FIG. 10. And the current ratio for both structures at the same bias was calculated to be about 2.7. Finally, the self-assembled metal-organic interface molecular switch controlled by surface strain is obtained.
Example 2
This case is a further improvement of any of the embodiments described above, only the improved parts being described
The present invention is not limited thereto, and the transition of the pyrazine molecules from the chemisorbed state to the physisorbed state in the above method can be achieved by applying a compressive strain of more than 1.5%. The adsorption potential energy curve of the pyrazine molecules on the Cu (111) surface was calculated by applying 3% compressive strain to the Cu (111) surface, as shown in fig. 11, and at this time, the pyrazine molecules exist only in the form of a physisorption state on the Cu (111) surface. When the molecules are adsorbed on the Cu (111) surface in the form of a chemisorbed state, the transition of the pyrazine molecules from the chemisorbed state to the physisorbed state can be achieved by applying a compressive strain of 3% to the surface.
Example 3
This case is a further improvement of any of the foregoing embodiments, and only the improved portions will be described
The present invention is not limited thereto, and the pyrazine molecule may be replaced by an anthracene molecule in the above method, and the anthracene molecule structure is shown in fig. 12. When 1.5% of compressive strain is applied to the Cu (111) surface, the anthracene molecule has only a physisorption state on the Cu (111) surface, as shown in fig. 13, if the initial state is a chemisorption state, the anthracene molecule will be converted into the physisorption state after 1.5% of compressive strain is applied; when 1.5% tensile strain is applied to the Cu (111) surface, the anthracene molecule has only a chemisorption state on the Cu (111) surface, as shown in fig. 14, and if the initial state is a physisorption state, the anthracene molecule is converted into a chemisorption state after 1.5% tensile strain is applied.
Example 4
This case is a further improvement of any of the foregoing embodiments, and only the improved portions will be described
The invention is not limited to the method, the molecule can be replaced by the diselenophenanthrene molecule in the method, and the molecular structure is shown in figure 15. When 1.5% of compressive strain is applied to the surface of the Cu (111), the diselenophenanthrene molecule only has a physical adsorption state on the surface of the Cu (111), as shown in fig. 16, if the initial state is a chemical adsorption state, the diselenophenanthrene molecule can be converted into a physical adsorption state after 1.5% of compressive strain is applied; when 1.5% of tensile strain is applied to the surface of the Cu (111), the diselenophenanthrene molecule has only a chemisorption state on the surface of the Cu (111), as shown in fig. 17, if the initial state is a physisorption state, the diselenophenanthrene molecule is converted into a chemisorption state after 1.5% of tensile strain is applied.
Comparative example 1
When a tensile strain of less than 1.5% is applied to the surface of Cu (111), pyrazine molecules cannot be driven to change from a physisorption state to a chemisorption state. For example, when a tensile strain of 0.9% is applied to Cu (111) and an adsorption potential energy curve of the pyrazine molecules on the Cu (111) surface is calculated, as shown in fig. 18, the pyrazine molecules can exist on the Cu (111) surface in a form in which a physisorption state and a chemisorption state coexist. When pyrazine molecules are adsorbed on the surface of Cu (111) in a physical adsorption state, 0.9% of tensile strain is applied to the surface, the molecules are still in a physical adsorption state structure, and the transition of the pyrazine molecules from the chemical adsorption state to the physical adsorption state cannot be realized.
The present invention is not limited to the above embodiments, and the above embodiments are only examples, and not intended to limit the scope of the present invention, and all equivalent structures or equivalent flow transformations made by the present specification and drawings, or applied directly or indirectly to other related technical fields, are included in the scope of the present invention.
Claims (9)
1. A method for controlling the switching of a self-assembled metal-organic interface molecule by means of surface strain, characterized in that it comprises at least the following steps:
(1) obtaining a pure Cu (111) surface from a copper bulk phase, constructing a 3X 1 Cu (111) surface, and optimizing the structure of the Cu (111) surface to obtain a stable Cu (111) surface;
(2) constructing initial adsorption configurations of pyrazine molecules at different positions on the surface of Cu (111), performing structure optimization to obtain stable self-assembly structures in a physical adsorption state and a chemical adsorption state, and calculating an adsorption potential energy curve of the pyrazine molecules on the surface of Cu (111) to obtain a switch transition energy barrier;
(3) respectively applying tensile strain and compressive strain to the surface of Cu (111) by changing the size of a constructed unit cell, changing the relative stability of pyrazine molecules in a physical adsorption state and a chemical adsorption state on the surface of Cu (111), and establishing a numerical relationship between the magnitude of strain and physical adsorption energy and chemical adsorption energy of pyrazine molecules;
(4) calculating an adsorption potential energy curve of the pyrazine molecules on the surface of Cu (111) under different strains, screening out the strain capable of driving the pyrazine molecules to be converted between a physical adsorption state and a chemical adsorption state, and realizing the control of the conversion of the self-assembled molecular switch by adopting the screened strain to obtain the strain-controlled self-assembled molecular switch.
2. The method of claim 1, wherein the method from constructing a 3 x 1 Cu (111) surface is as follows:
using Materials studioIo software, introducing a copper unit cell structure, and adopting PBE + vdW surf The DFT method of (1) optimizes the lattice constant; cutting the optimized Cu unit cell to obtain an 8-layer Cu (111) surface of 1 multiplied by 1; a 3 × 3 × 1 Cu (111) surface was created using the supercell function.
3. The method of claim 1, wherein the initial adsorption configuration of pyrazine molecules on Cu (111) surface is constructed by the following method:
the pyrazine molecules are established by adopting Materials studio, the molecules are placed to eight initial adsorption positions, the initial distances between the molecules and the surface are set to be 3 angstroms and 2 angstroms respectively, and the pyrazine molecules are used for obtaining interface structures in a physical adsorption state and a chemical adsorption state respectively.
4. The method of claim 1, wherein the adsorption potential energy curve is calculated as follows:
and (3) changing the distance between four carbon atoms in the molecule and the surface of the Cu (111), and carrying out structure optimization on the Cu (111), wherein in the optimization process, the Z coordinate of the carbon atoms is fixed, only X and Y direction coordinates are relaxed, and the rest atoms are fully relaxed, so that a potential energy curve of the pyrazine molecule and the surface of the Cu (111) with the change of the binding energy along with the adsorption height is finally obtained.
5. The method of claim 1, wherein the Cu (111) is strained by:
simultaneously changing the size of a construction unit cell in the direction X, Y, Z according to the percentage, fixing the lower four layers of metal atoms, and carrying out structural optimization on the system, wherein the strain calculation formula is epsilon (a-a) 0 )/a 0 Where ε is the magnitude of the strain, negative is the compressive strain, positive is the tensile strain, a is the dimension of the as-strained construction cell along the X (Y, Z) axis, a 0 The unit cell dimension along the X (Y, Z) axis when no strain is applied, the s in the X, Y, Z direction should be kept uniform.
6. The method of claim 1, wherein the relative stability of the pyrazine molecule in the physisorbed state and the chemisorbed state on the Cu (111) surface is altered by:
the strain value interval is-3%, the negative value is compressive strain, the positive value is tensile strain, carbon atoms in pyrazine molecules are respectively fixed at a distance of 2.2 angstroms and 2.8 angstroms from the surface of Cu (111), wherein 2.2 angstroms and 2.8 angstroms respectively correspond to a chemical adsorption height and a physical adsorption height, then an adsorption system is optimized to obtain adsorption energy of a corresponding structure, and the change of the adsorption energy of the physical adsorption state and the chemical adsorption state of the pyrazine molecules under different strains is compared.
7. The method of claim 1, wherein the strain that drives the transition of the pyrazine molecule between the physisorbed state and the chemisorbed state is selected as follows:
the strain value interval is-3%, the negative value is compressive strain, the positive value is tensile strain, under the condition of selecting numerical strain, an adsorption potential energy curve of pyrazine molecules on a Cu (111) surface is calculated, a strain range record of an adsorption system only in a physical adsorption state or a chemical adsorption state is recorded, the strain only in the physical adsorption state is used for driving the conversion from the chemical adsorption state to the physical adsorption state, and the strain only in the chemical adsorption state is used for driving the conversion from the physical adsorption state to the chemical adsorption state.
8. The method of any one of claims 1 to 7, wherein the pyrazine molecule is replaced with a diselenophenanthrene molecule.
9. The method of any one of claims 1-7, wherein the pyrazine molecule is replaced with an anthracene molecule.
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| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| CN103955588A (en) * | 2014-05-15 | 2014-07-30 | 中国石油大学(华东) | Method for designing and screening copper-based bipyridine dye sensitizer |
| CN106549104A (en) * | 2016-10-27 | 2017-03-29 | 南京理工大学 | A kind of Schottky diode method for designing with bistable structure |
| CN109107534A (en) * | 2017-06-23 | 2019-01-01 | 南京理工大学 | Gold surface is adulterated to enhance the method to cysteine molecule separating capacity |
| CN109261126A (en) * | 2018-08-13 | 2019-01-25 | 南京理工大学 | A method of regulating and controlling cysteine molecule separating capacity by applying strain |
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Patent Citations (4)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| CN103955588A (en) * | 2014-05-15 | 2014-07-30 | 中国石油大学(华东) | Method for designing and screening copper-based bipyridine dye sensitizer |
| CN106549104A (en) * | 2016-10-27 | 2017-03-29 | 南京理工大学 | A kind of Schottky diode method for designing with bistable structure |
| CN109107534A (en) * | 2017-06-23 | 2019-01-01 | 南京理工大学 | Gold surface is adulterated to enhance the method to cysteine molecule separating capacity |
| CN109261126A (en) * | 2018-08-13 | 2019-01-25 | 南京理工大学 | A method of regulating and controlling cysteine molecule separating capacity by applying strain |
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