CN114700028B - Composite material for separating chiral amino acid, preparation method thereof and computer simulation method - Google Patents
Composite material for separating chiral amino acid, preparation method thereof and computer simulation method Download PDFInfo
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- 238000000034 method Methods 0.000 title claims abstract description 27
- 238000005094 computer simulation Methods 0.000 title claims abstract description 10
- 150000001413 amino acids Chemical class 0.000 title abstract description 12
- 239000002131 composite material Substances 0.000 title abstract description 11
- 238000002360 preparation method Methods 0.000 title abstract description 5
- QNAYBMKLOCPYGJ-REOHCLBHSA-N L-alanine Chemical compound C[C@H](N)C(O)=O QNAYBMKLOCPYGJ-REOHCLBHSA-N 0.000 claims abstract description 49
- 235000004279 alanine Nutrition 0.000 claims abstract description 43
- 238000001179 sorption measurement Methods 0.000 claims abstract description 34
- 238000000926 separation method Methods 0.000 claims abstract description 26
- 239000010931 gold Substances 0.000 claims description 84
- PCHJSUWPFVWCPO-UHFFFAOYSA-N gold Chemical compound [Au] PCHJSUWPFVWCPO-UHFFFAOYSA-N 0.000 claims description 31
- 229910052737 gold Inorganic materials 0.000 claims description 19
- 102100021164 Vasodilator-stimulated phosphoprotein Human genes 0.000 claims description 15
- 239000000758 substrate Substances 0.000 claims description 15
- XOFYZVNMUHMLCC-ZPOLXVRWSA-N prednisone Chemical compound O=C1C=C[C@]2(C)[C@H]3C(=O)C[C@](C)([C@@](CC4)(O)C(=O)CO)[C@@H]4[C@@H]3CCC2=C1 XOFYZVNMUHMLCC-ZPOLXVRWSA-N 0.000 claims description 13
- 230000001568 sexual effect Effects 0.000 claims description 10
- 239000013078 crystal Substances 0.000 claims description 9
- 239000000463 material Substances 0.000 claims description 8
- 238000005457 optimization Methods 0.000 claims description 8
- 238000005520 cutting process Methods 0.000 claims description 3
- 239000000523 sample Substances 0.000 claims description 3
- 235000001014 amino acid Nutrition 0.000 abstract description 11
- 230000000694 effects Effects 0.000 abstract description 5
- 229960003767 alanine Drugs 0.000 description 36
- QNAYBMKLOCPYGJ-UHFFFAOYSA-N D-alpha-Ala Natural products CC([NH3+])C([O-])=O QNAYBMKLOCPYGJ-UHFFFAOYSA-N 0.000 description 23
- QNAYBMKLOCPYGJ-UWTATZPHSA-N L-Alanine Natural products C[C@@H](N)C(O)=O QNAYBMKLOCPYGJ-UWTATZPHSA-N 0.000 description 22
- 229940024606 amino acid Drugs 0.000 description 10
- 229910052751 metal Inorganic materials 0.000 description 7
- 239000002184 metal Substances 0.000 description 7
- HBAQYPYDRFILMT-UHFFFAOYSA-N 8-[3-(1-cyclopropylpyrazol-4-yl)-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3-methyl-3,8-diazabicyclo[3.2.1]octan-2-one Chemical class C1(CC1)N1N=CC(=C1)C1=NNC2=C1N=C(N=C2)N1C2C(N(CC1CC2)C)=O HBAQYPYDRFILMT-UHFFFAOYSA-N 0.000 description 6
- 238000010586 diagram Methods 0.000 description 4
- 230000004069 differentiation Effects 0.000 description 3
- IVWWFWFVSWOTLP-YVZVNANGSA-N (3'as,4r,7'as)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-4,7a-dihydro-3ah-[1,3]dioxolo[4,5-c]pyran]-7'-one Chemical compound C([C@@H]1OC(O[C@@H]1C1=O)(C)C)O[C@]21COC(C)(C)O2 IVWWFWFVSWOTLP-YVZVNANGSA-N 0.000 description 2
- 230000004071 biological effect Effects 0.000 description 2
- 230000008859 change Effects 0.000 description 2
- 239000000126 substance Substances 0.000 description 2
- 125000000030 D-alanine group Chemical group [H]N([H])[C@](C([H])([H])[H])(C(=O)[*])[H] 0.000 description 1
- 239000000654 additive Substances 0.000 description 1
- 125000003295 alanine group Chemical group N[C@@H](C)C(=O)* 0.000 description 1
- 239000000956 alloy Substances 0.000 description 1
- 229910045601 alloy Inorganic materials 0.000 description 1
- 150000001412 amines Chemical class 0.000 description 1
- 150000001735 carboxylic acids Chemical class 0.000 description 1
- 239000000470 constituent Substances 0.000 description 1
- 230000007547 defect Effects 0.000 description 1
- 238000003795 desorption Methods 0.000 description 1
- 238000009826 distribution Methods 0.000 description 1
- 229940079593 drug Drugs 0.000 description 1
- 239000003814 drug Substances 0.000 description 1
- 235000013305 food Nutrition 0.000 description 1
- 230000007246 mechanism Effects 0.000 description 1
- 238000012986 modification Methods 0.000 description 1
- 230000004048 modification Effects 0.000 description 1
- 229910052759 nickel Inorganic materials 0.000 description 1
- 150000002894 organic compounds Chemical class 0.000 description 1
- 230000001766 physiological effect Effects 0.000 description 1
- 230000008569 process Effects 0.000 description 1
- 235000018102 proteins Nutrition 0.000 description 1
- 102000004169 proteins and genes Human genes 0.000 description 1
- 108090000623 proteins and genes Proteins 0.000 description 1
- 238000006467 substitution reaction Methods 0.000 description 1
Classifications
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- B—PERFORMING OPERATIONS; TRANSPORTING
- B01—PHYSICAL OR CHEMICAL PROCESSES OR APPARATUS IN GENERAL
- B01J—CHEMICAL OR PHYSICAL PROCESSES, e.g. CATALYSIS OR COLLOID CHEMISTRY; THEIR RELEVANT APPARATUS
- B01J20/00—Solid sorbent compositions or filter aid compositions; Sorbents for chromatography; Processes for preparing, regenerating or reactivating thereof
- B01J20/02—Solid sorbent compositions or filter aid compositions; Sorbents for chromatography; Processes for preparing, regenerating or reactivating thereof comprising inorganic material
-
- C—CHEMISTRY; METALLURGY
- C07—ORGANIC CHEMISTRY
- C07C—ACYCLIC OR CARBOCYCLIC COMPOUNDS
- C07C227/00—Preparation of compounds containing amino and carboxyl groups bound to the same carbon skeleton
- C07C227/38—Separation; Purification; Stabilisation; Use of additives
- C07C227/40—Separation; Purification
-
- G—PHYSICS
- G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
- G16C—COMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
- G16C10/00—Computational theoretical chemistry, i.e. ICT specially adapted for theoretical aspects of quantum chemistry, molecular mechanics, molecular dynamics or the like
-
- G—PHYSICS
- G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
- G16C—COMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
- G16C60/00—Computational materials science, i.e. ICT specially adapted for investigating the physical or chemical properties of materials or phenomena associated with their design, synthesis, processing, characterisation or utilisation
-
- C—CHEMISTRY; METALLURGY
- C07—ORGANIC CHEMISTRY
- C07B—GENERAL METHODS OF ORGANIC CHEMISTRY; APPARATUS THEREFOR
- C07B2200/00—Indexing scheme relating to specific properties of organic compounds
- C07B2200/07—Optical isomers
Abstract
The invention belongs to the technical field of chiral molecule separation, relates to chiral alanine molecule separation, and in particular relates to a composite material for separating chiral amino acids, a preparation method thereof and a computer simulation method. According to the invention, aiming at chiral alanine separation, a composite material with Ni doped on the surface of Au (5 3 2) is provided, and computer simulation shows that the adsorption difference of chiral alanine molecules can be effectively increased by doping Ni on the surface of Au (5 3 2), and compared with pure Au (5 3 2) surface, ag doped on the surface of Au (5 3 2) and Ni doped on the surface of Au (1) 1, the composite material has a better chiral alanine separation effect.
Description
Technical Field
The invention belongs to the technical field of chiral molecule separation, relates to chiral alanine molecule separation, and in particular relates to a composite material for separating chiral amino acids, a preparation method thereof and a computer simulation method.
Background
Amino acids are an important class of organic compounds consisting of amines and carboxylic acids, which are the major constituent of many biological molecules. However, most of them are chiral, have two enantiomers and have distinct biological effects and therefore require separation. Enantiomers of chiral molecules have very similar physical and chemical properties, but they often show dramatic different biological effects. Most amino acid molecules exist in two enantiomers of the D type and the L type, and the physiological effects of the two enantiomers are quite different, and organisms usually only use L-alanine, namely, the protein is formed by only using the L-alanine. D-alanine is generally not bio-compatible and is of special use in a very small number of cases. The L-enantiomer can be directly utilized by human body, and the D-enantiomer must be converted into L-enantiomer to be absorbed and utilized. Therefore, the two are separated to have more practical value. L-alanine is an amino acid widely used in the pharmaceutical, chemical, food and other industries. D-alanine is an important organic chiral source and is mainly applied to the fields of chiral medicines, chiral additives, chiral auxiliaries and the like. Their properties and uses are not the same. Therefore, the method has great practical significance for the resolution of the D and L enantiomers.
The chiral molecules are adsorbed on the metal surface and can interact with the substrate to spontaneously grow, and the left enantiomer and the right enantiomer are in mirror symmetry, so that the chiral molecules can grow along different directions and gradually separate in the process. In addition, the metal surface has the defects of uneven distribution of step surfaces and alloy elements, the symmetry of chiral molecules is destroyed, the difference of adsorption energy of enantiomers is improved, and the desorption sequences are different, so that the purpose of chiral separation is achieved. Because of the special alanine structure, it reacts differently to different metal substrates, i.e. not all metal surfaces are suitable as substrates for alanine adsorption. In addition, the effect of the same metal on different surfaces is different, so that the adsorption structure and adsorption mechanism of alanine molecules on the metal surfaces need to be clearly known and understood.
Disclosure of Invention
In order to solve the problem of insufficient chiral amino acid separation capability of the traditional pure metal substrate, the invention provides a composite material for separating chiral amino acid and a method for doping a gold surface to enhance the alanine molecular separation capability.
The composite material for separating chiral amino acid is prepared by doping Ni on the surface of Au (5 3 2).
A preparation method of a composite material for separating chiral amino acids comprises obtaining an Au (5 3 2) surface by cutting or growing on a substrate of a specific crystal phase, and then removing the gold atom of the uppermost layer of the Au (5 3 2) surface by an electron probe microscope and replacing it with Ni.
A computer simulation method for doping a gold surface to enhance the separation ability of alanine molecules, comprising the steps of:
step one: pure Au (5 3 2) surfaces are obtained from a gold phase, left and right chiral alanine molecules are constructed by utilizing Materials Studio software, and then the structure of the alanine molecules is optimized by using VASP software respectively to obtain total molecular energy and total optimized Au (5 3 2) surface substrate energy;
step two: respectively adsorbing the optimized left and right chiral alanine molecules at different positions on the optimized Au (5 3 2) surface, optimizing the structures, calculating total energy, and finding the most stable configuration of the left and right chiral alanine molecules on the Au (5 3 2) surface;
step three: respectively calculating the adsorption energy E corresponding to the second most stable configuration ads And calculate the adsorption energy difference delta E 1 ；
Step four: doping Ni atoms on the surface of Au (5 3 2), and optimizing the structure of the surface to obtain total energy, wherein the surface is a Ni/Au (5 3 2) surface;
step five: respectively adsorbing the optimized left and right chiral alanine molecules at different positions on the optimized Ni/Au (5 3 2) surface, optimizing the structures and calculating the total energy;
step six: comparing the total energy obtained in the step five, and respectively determining the most stable configuration of the left and right chiral alanine molecules on the Ni/Au (5 3 2) surface;
step seven: respectively calculating the adsorption energy E corresponding to the sixth most stable configuration ads And calculate the difference delta E of the adsorption energy 2 ；
Step eight: comparing the adsorption energy difference values of the third step and the seventh step to obtain delta E 2 ＞ΔE 1 。
Further, the method for performing structural optimization on the VASP software in the first step comprises the following steps: based on the first sexual principle, PBE+vdw is adopted surf Is the functional of (2), energy convergenceAccuracy is 1 x 10 -5 Force convergence accuracy of 10 -4 A grid of 3 x 3 k points is used.
Further, step four is specifically to introduce a gold unit structure by using Materials Studio software, and change the lattice constant of the gold unit structure so as to enableChanging its crystal face index to (5 3 2), adding +.>And 1×1 unit cell is established, the uppermost layer of the Au (5 3 2) surface is replaced by Ni atoms and led out, the surface is provided as Ni/Au (5 3 2) surface, the structure is optimized by using VASP software, the first principle is taken as the theoretical basis, and the PBE+vdw is adopted surf The energy convergence accuracy is 1 x 10 -5 Force convergence accuracy of 10 -4 A grid of 5 x 1 k points is used.
Compared with the prior art, the invention provides the composite material doped with Ni on the surface of Au (5 3 2), and the computer simulation shows that the doping of Ni on the surface of Au (5 3 2) can effectively increase the adsorption difference of chiral alanine molecules, and compared with the pure Au (5 3 2) surface, the doping of Ag on the surface of Au (5 3 2) and the doping of Ni on the surface of Au (1 1) has better chiral alanine separation effect.
Drawings
FIG. 1 is a top view of a chiral alanine molecule (A is L-alanine and B is D-alanine) of the method of the invention for doping a gold surface with an element to enhance the separation of the alanine molecule.
Fig. 2 shows a top view (left) and a side view (right) of the Au (5 3 2) surface of the method of doping the gold surface with elements to enhance the separation ability of alanine molecules according to the present invention.
FIG. 3 is a top view (left) and a side view (right) of a Ni/Au (5 3 2) doped with Ni element according to the method of doping a gold surface to enhance the separation ability of alanine molecules according to the present invention.
FIG. 4 is a chemisorption diagram of L-alanine on the surface of Au (5 3 2) of the method of the invention for doping the gold surface with elements to enhance the separation ability of alanine molecules.
FIG. 5 is a chemisorption diagram of D-alanine on the surface of Au (5 3 2) of the method of the invention for doping the gold surface with elements to enhance the separation of alanine molecules.
FIG. 6 is a chemisorption diagram of L-alanine on a Ni/Au (5 3 2) surface of the method of the invention for doping a gold surface with elements to enhance the separation ability of alanine molecules.
FIG. 7 is a chemisorption diagram of D-alanine on a Ni/Au (5 3 2) surface of the method of the invention for doping a gold surface with elements to enhance the separation ability of alanine molecules.
FIG. 8 is a graph showing comparison of separation ability of alanine molecules after adsorption of Au (5 3 2), ag/Au (1 1 1), ni/Au (1 1 1) and Ni/Au (5 3 2), respectively, by doping elements on the gold surface to enhance separation ability of alanine molecules according to the method of the present invention.
Detailed Description
The present invention is not limited to the following embodiments, and those skilled in the art can implement the present invention in various other embodiments according to the present invention, or simply change or modify the design structure and thought of the present invention, which fall within the protection scope of the present invention. It should be noted that, without conflict, the embodiments of the present invention and features of the embodiments may be combined with each other.
The invention is further described in detail below in connection with the examples:
the invention provides a composite material for separating chiral amino acids, which is prepared by doping Ni on the surface of Au (5 3 2). Can be obtained by the following steps: comprises obtaining an Au (5 3 2) surface by cutting or growing on a substrate with a specific crystal phase, and then removing the gold atom of the uppermost layer on the Au (5 3 2) surface by an electron probe microscope and replacing the gold atom with Ni.
A computer-based method for doping elements on a gold surface to enhance the separation ability of alanine molecules, comprising the steps of:
step one: symmetrical left and right chiral alanine molecules were constructed using Materials Studio software, as shown in FIG. 1. Using VASP software to do thisThe structure optimization is based on the first sexual principle and adopts PBE+vdw surf The energy convergence accuracy is 1 x 10 -5 Force convergence accuracy of 10 -4 A grid of 3 x 3 k points is used.
Step two: introducing gold unit cell structure by using Materials Studio software, and changing its lattice constant to makeChanging its crystal face index to (5 3 2), adding +.>And 1 x 1 unit cell was established as shown in figure 2. The VASP software is used for carrying out structural optimization, and based on the first sexual principle, PBE+vdw is adopted surf The energy convergence accuracy is 1 x 10 -5 Force convergence accuracy of 10 -4 A grid of 5 x 1 k points is used.
Step three: the optimized L, D-alanine molecules are respectively placed on different adsorption positions of the optimized Au (5 3 2), the structure of the optimized L, D-alanine molecules is optimized by using VASP software, and the first principle is used as a theoretical basis, and the PBE+vdw is adopted surf The energy convergence accuracy is 1 x 10 -5 Force convergence accuracy of 10 -4 A grid of 5 x 1 k points is used. The optimized results were examined to find the most stable adsorption sites of L, D-alanine molecules on the Au (5 3 2) surface, respectively, as shown in FIGS. 3 and 4.
Step four: respectively calculating total energy E of the molecule molecule Step two Au (5 3 2) base Total energy E Au(5 3 2) And total energy E of the step three adsorption system system The method comprises the steps of carrying out a first treatment on the surface of the Subtracting the base E from the total system energy Au(5 3 2) Sum of total energy E of molecules molecule The method comprises the steps of carrying out a first treatment on the surface of the Thereby respectively obtaining the adsorption energy E of the left and right chiral alanine molecules on the surface of Au (5 3 2) 0 (E 0 ＝E system -E Au(5 3 2) -E molecule ) Then the two are subjected to difference to obtain the differential delta E 1 。
Step five: by means of MaterialsStudio software, imported with gold unit cell structure, and its lattice constant changed to makeChanging its crystal face index to (5 3 2), adding +.>And 1 x 1 unit cell was established, the uppermost layer of the Au (5 3 2) surface was replaced with Ni atoms and led out, and the surface was set to be Ni/Au (5 3 2) surface, as shown in fig. 5. The VASP software is used for carrying out structural optimization, and based on the first sexual principle, PBE+vdw is adopted surf The energy convergence accuracy is 1 x 10 -5 Force convergence accuracy of 10 -4 A grid of 5 x 1 k points is used.
Step six: the optimized L, D-alanine molecules are respectively placed on different adsorption positions of the optimized Ni/Au (5 3 2), the structure of the optimized L, D-alanine molecules is optimized by using VASP software, and the first sexual principle is used as a theoretical basis, and the PBE+vdw is adopted surf The energy convergence accuracy is 1 x 10 -5 Force convergence accuracy of 10 -4 A grid of 5 x 1 k points is used. The optimized results were examined to find the most stable adsorption sites of L, D-alanine molecules on the Ni/Au (5 3 2) surface, respectively, as shown in FIGS. 6 and 7.
Step seven: calculating total energy of the first molecule, the fifth Ni/Au (5 3 2) substrate and the sixth adsorption system respectively; subtracting the total energy of the substrate and the molecule respectively from the total energy of the system; thereby obtaining the adsorption energy of the left and right chiral alanine molecules on the surface of Ni/Au (5 3 2), and then obtaining the differentiation delta E by differentiating the two 2 。
Step eight: introducing gold unit cell structure by using Materials Studio software, and changing its lattice constant to makeThe crystal face index is changed to (1 1 1), and +.>And 1 x 1 unit cell was established. Will beThe uppermost layer of the surface of Au (1 1 1) is replaced with Ag atoms and led out, and the surface is set as an Ag/Au (1 1 1) surface. The VASP software is used for carrying out structural optimization, and based on the first sexual principle, PBE+vdw is adopted surf The energy convergence accuracy is 1 x 10 -5 Force convergence accuracy of 10 -4 A grid of 5 x 1 k points is used.
Step nine: the optimized L, D-alanine molecules are respectively placed on different adsorption positions of the optimized Ag/Au (1) 1, the structure of the optimized L, D-alanine molecules is optimized by using VASP software, and the first sexual principle is used as a theoretical basis, and the PBE+vdw is adopted surf The energy convergence accuracy is 1 x 10 -5 Force convergence accuracy of 10 -4 A grid of 5 x 1 k points is used. And (3) checking the optimized result to find the most stable adsorption sites of L, D-alanine molecules on the surface of the Ag/Au (1) 1.
Step ten: calculating total energy of the first molecule, the eighth Ag/Au (1 1 1) substrate and the ninth adsorption system respectively; subtracting the total energy of the substrate and the molecule respectively from the total energy of the system; thereby obtaining the adsorption energy of left and right chiral alanine molecules on the surface of Ag/Au (1 1 1), and then obtaining the differentiation delta E by differentiating the left and right chiral alanine molecules 3 。
Step eleven: introducing gold unit cell structure by using Materials Studio software, and changing its lattice constant to makeThe crystal face index is changed to (1 1 1), and +.>And 1 x 1 unit cell was established, the uppermost layer of the Au (1 1 1) surface was replaced with Ni atoms and led out, and the surface was set to be the Ni/Au (1 1 1) surface, as shown in fig. 5. The VASP software is used for carrying out structural optimization, and based on the first sexual principle, PBE+vdw is adopted surf The energy convergence accuracy is 1 x 10 -5 Force convergence accuracy of 10 -4 A grid of 5 x 1 k points is used.
Step twelve: placing optimized L, D-alanine molecules in the optimized Ni/A respectivelyu (1 1) is subjected to structural optimization on different adsorption positions by using VASP software, and based on the first sexual principle, PBE+vdw is adopted surf The energy convergence accuracy is 1 x 10 -5 Force convergence accuracy of 10 -4 A grid of 5 x 1 k points is used. And (3) checking the optimized result to find the most stable adsorption sites of L, D-alanine molecules on the surface of Ni/Au (1 1) 1.
Step thirteen: calculating total energy of the step one molecule, the step eleven Ni/Au (1 1 1) substrate and the step twelve adsorption system respectively; subtracting the total energy of the substrate and the molecule respectively from the total energy of the system; thereby obtaining the adsorption energy of the left and right chiral alanine molecules on the surface of Ni/Au (1 1 1), and then obtaining the differentiation delta E by differentiating the two 4 。
Step fourteen: comparing the adsorption energy difference values of the fourth step, the seventh step, the tenth step and the thirteenth step to obtain delta E 2 The difference of (2) is the largest, therefore, the Ni doping on the surface of Au (5 3 2) has the best effect on separating L, D-alanine molecules, delta E 2 The surface separation effect is increased by 57 percent (delta E) compared with that of pure Au (5 3 2) 2 -ΔE 1 )×100％/ΔE 1 =57%) as shown in fig. 8.
The foregoing is only a preferred embodiment of the present invention, but the scope of the present invention is not limited thereto, and any person skilled in the art, who is within the scope of the present invention, should make equivalent substitutions or modifications according to the technical scheme and the concept of the present invention, and should be covered by the scope of the present invention.
Claims (3)
1. A method for doping a gold surface to enhance the separation ability of alanine molecules based on computer simulation, characterized by: the method comprises the following steps:
step one: pure Au (5 3 2) surfaces are obtained from a gold phase, left and right chiral alanine molecules are constructed by utilizing Materials Studio software, and then the structure of the alanine molecules is optimized by using VASP software respectively to obtain total molecular energy and total substrate energy of the optimized Au (5 3 2) surfaces;
step two: respectively adsorbing the optimized left and right chiral alanine molecules at different positions on the optimized Au (5 3 2) surface, optimizing the structures, calculating total energy, and finding the most stable configuration of the left and right chiral alanine molecules on the Au (5 3 2) surface;
step three: respectively calculating the adsorption energy E corresponding to the second most stable configuration ads And calculate the adsorption energy difference delta E 1 ；
Step four: doping Ni atoms on the surface of Au (5 3 2), and optimizing the structure of the surface to obtain total energy, wherein the surface is a Ni/Au (5 3 2) surface; the method for doping Ni atoms on the surface of Au (5 3 2) comprises obtaining Au (5 3 2) surface by cutting or growing on a substrate with specific crystal phase, and then removing the gold atoms of the uppermost layer on the Au (5 3 2) surface by an electron probe microscope and replacing the gold atoms with Ni;
step five: respectively adsorbing the optimized left and right chiral alanine molecules at different positions on the optimized Ni/Au (5 3 2) surface, optimizing the structures and calculating the total energy;
step six: comparing the total energy obtained in the step five, and respectively determining the most stable configuration of the left and right chiral alanine molecules on the Ni/Au (5 3 2) surface;
step seven: respectively calculating the adsorption energy E corresponding to the sixth most stable configuration ads And calculate the difference delta E of the adsorption energy 2 ；
Step eight: comparing the adsorption energy difference values of the third step and the seventh step to obtain delta E 2 ＞ΔE 1 。
2. The method for doping a gold surface to enhance separation of alanine molecules based on computer modeling of claim 1, wherein: the method for performing structural optimization on the VASP software comprises the following steps: based on the first sexual principle, PBE+vdw is adopted surf The energy convergence accuracy is 1 x 10 -5 Force convergence accuracy of 10 -4 A grid of 3 x 3 k points is used.
3. The method for doping gold surface to enhance separation ability of alanine molecules based on computer simulation of claim 1, whereinThe method comprises the following steps: step four, specifically, using Materials Studio software, importing a gold unit cell structure, changing the lattice constant of the gold unit cell structure to enable a=4.18A, changing the crystal face index of the gold unit cell structure to be (5 3 2), adding a vacuum layer of 25A, establishing 1X 1 unit cell, replacing the uppermost layer of the Au (5 3 2) surface with Ni atoms and exporting the Ni atoms, setting the surface to be a Ni/Au (5 3 2) surface, using VASP software to optimize the structure of the gold unit cell structure, adopting PBE+vdw based on the first principle of theory surf The energy convergence accuracy is 1 x 10 -5 Force convergence accuracy of 10 -4 A grid of 5 x 1 k points is used.
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| Chiral assemblies of nickel lysinate via the corrosive adsorption of (S)-lysine on Ni/Au{111};K.E.Wilson等;Surface Science;第629卷;摘要，2. Experimental details，4. Conclusions * |
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