CN104401967B - The spontaneous crimp of a kind of cutting induction Graphene forms the method for design of carbon nanocone - Google Patents
The spontaneous crimp of a kind of cutting induction Graphene forms the method for design of carbon nanocone Download PDFInfo
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Abstract
The invention provides the method for design that the spontaneous crimp of a kind of cutting induction Graphene forms carbon nanocone, step is 1) at Materials? the circular graphitic alkene sheet of different radii is built in Studios software; 2) above-mentioned circular graphitic alkene sheet is cut out a gap from the center of circle along arbitrary radial direction; 3) Materials is used to the Graphene after cutting? in Studios software, Discover module carries out molecular mechanics optimization and dynamics simulation, final acquisition carbon nanocone configuration.The present invention utilizes computer modeling technique to propose and a kind ofly realizes the method for design of graphene film to CNC structural transformation by cutting out, and the regulation and control that can realize its structural parameter such as cone angle, length, the experiment preparation of proposition to carbon nanocone of the method has important directive significance.
Description
Technical field
The invention belongs to nano-carbon material technical field, specifically, relate to a kind of method of design curling into carbon nanocone based on cutting induction Graphene.
Background technology
Since Iijim in 1991 finds carbon nanotube, various carbon nano-structured attract numerous scientific worker extensive concern and further investigation, comprise carbon nanotube, Graphene, carbon nanocone (CNC) etc.This is mainly because these carbon nano-structuredly also exist many peculiar and abnormal significant physical and chemical performances, as characteristics such as high strength, low density, high conductivity, high thermal conductivity and large specific surface areas.These are carbon nano-structured also exists extensive and important potential application at each engineering field, such as Nano electro-mechanical system, nano-sensor field etc.
Wherein CNC is just receiving the concern of increasing scientific worker due to the taper unsymmetrical structure of its uniqueness.Such as, its structural graded properties, impels CNC can as a kind of function-graded material; Theoretical investigation finds that CNC has excellent hot commutating character, electron field emission property and gas storge quality; The CNC of hollow as Nanofluid diode, can realize the ion rectification function of biological cell membrane; If CNC to be made into STM/AFM probe, its little cone angle makes it be expected to obtain the resolving power higher than carbon nanotube probes.
The research of CNC is shown in work in Ge and Sattler in 1994 the earliest to the prediction of this structure.Subsequently, Krishnan etc. confirm the existence of CNC by experiment.Experimentally prepare the method for CNC mainly by plasma flame pyrolyze hydrocarbon (pyrolysis temperature is generally greater than 2000 DEG C) at present, it is made to be decomposed into carbon and hydrogen, by optimizing and regulating and controlling reaction conditions, carbon is wherein carried out chemical vapour deposition on graphite or other matrix, obtains CNC structure.But there is many defects in the method that this kind obtains CNC: productive rate is low, is only converted into CNC less than the carbon of 20%; Temperature of reaction high (>=2000 DEG C), energy consumption is large; There is textural defect in the CNC prepared; The certain CNC of cone angle (20 °, 40 °, 60 °) can only be obtained.Therefore, in order to realize the application of carbon nanocone in numerous areas, need a kind of high yield, low defect, controlled cone angle and the low preparation method of energy consumption badly.
At present, the Graphene that chemical vapour deposition, the from top to bottom technology such as photoengraving, epitaxy obtain arbitrary shape and size can experimentally have been passed through.Therefore, based at present experimentally for the technology of preparing of Graphene, the present invention utilizes computer modeling technique to propose and a kind ofly realizes the method for design of graphene film to CNC structural transformation by cutting out, and can realize the regulation and control to its structural parameter such as cone angle, length.The experiment preparation of proposition to carbon nanocone of the method has important directive significance.
Summary of the invention
In order to realize the regulation and control to structural parameter such as Graphene CNC structure cone angle, length, the present invention be more particularly directed to the method for design that the spontaneous crimp of a kind of cutting induction Graphene forms carbon nanocone, step is as follows:
1) in MaterialsStudios software, build the circular graphitic alkene sheet of different radii;
2) above-mentioned circular graphitic alkene sheet is cut out a gap from the center of circle along arbitrary radial direction;
3) Discover module in MaterialsStudios software is used to carry out molecular mechanics optimization and dynamics simulation to the Graphene after cutting, final acquisition carbon nanocone configuration.
Further, described step 1) in the radius of circular graphitic alkene sheet be
or
Further, described step 2) in along the gap width average of radial direction cutting
Further, described step 3) step of Middle molecule mechanics optimization is the distribution adopting the COMPASS field of force Graphene after cutting to be carried out to the field of force and electric charge parameter, then selects SmartMinimizer optimization method to carry out molecular mechanics optimization to the Graphene built.
Further, described step 3) design parameter of medium power simulation is set to: simulation assemblage selects canonical ensemble, and temperature is set to 298K, and temperature control method selects Berendsen method, and time step is set to 1fs.
Further, described step 3) in Middle molecule mechanics optimization and dynamics simulation process, between Graphene atom, Van der Waals interacts and adopts Atom-based summation approach to calculate, and electrostatic interaction adopts Ewald summation approach to calculate.
Compared with prior art, advantage of the present invention and positively effect are: the cutting induction Graphene spontaneous crimp that the present invention proposes forms the method for design of carbon nanocone, compared with prior art: consume energy low, at room temperature just spontaneous assembling can form carbon nanocone; Productive rate is high, as long as starting graphite alkene reasonable in design, spontaneous assembling can form carbon nanocone; The length of carbon nanocone is controlled, by changing the radius of initial circular Graphene, just can realize regulating and controlling the length of formed carbon nanocone.Present method proposes a kind of method that carbon nanocone is prepared in design theoretically, in the design and preparation of future feature nano-device, have significant application value.
Accompanying drawing explanation
Fig. 1 cutting grapheme configuration picture of the present invention;
In Fig. 2 the present invention, cutting induction Graphene forms carbon nanocone change of configuration figure;
The carbon nanocone configuration picture that Fig. 3 cutting induction of the present invention different radii Graphene is formed.
Embodiment
Below in conjunction with embodiment, technical scheme of the present invention is described in further detail.
Carbon nanocone is subject to the extensive concern of Chinese scholars because of advantages such as its mechanics, electricity, optics, thermal characteristics, make it have broad application prospects in micro-nano electron device.The present invention is directed to the deficiency in existing technology of preparing, propose a kind of simple and effective method preparing carbon nanocone based on Molecular Simulation Technique.For obtaining above-mentioned carbon nanocone, concrete implementation step is as follows:
First, from MaterialsStudios simulation software construction database, derive graphite structure cell, (001) crystal orientation then along this structure cell cuts out rectangular mono-layer graphite structure cell, i.e. single-layer graphene structure cell, then along X, Y-direction expands this structure cell, obtains
rectangle single-layer graphene structure.With the center of this rectangle Graphene for the center of circle, respectively with
for radius, build the circular graphitic alkene of different radii respectively.Finally, cutting is carried out to constructed Graphene, namely delete a row atom along the arbitrary radial direction of circular graphitic alkene, thus on Graphene, determine an average gap width be less than
slit, the cutting grapheme configuration of acquisition is shown in Fig. 1.
Structure due to above-mentioned Graphene is people is cutting, and therefore the zero energy of this configuration is higher, and configuration is unstable.In order to obtain preferred configuration, first we utilize the cutting grapheme of the Discover module in MaterialsStudios software to constructed five radiuses to carry out molecular mechanics optimization respectively.Concrete steps are as follows: first adopt the cutting grapheme of the COMPASS field of force to constructed five radiuses to carry out the distribution of the field of force and electric charge parameter, give the parameter that each atom is certain, make it have the character of carbon atom, then select SmartMinimizer optimization method to carry out molecular mechanics optimization to the Graphene built.In optimizing process, the Van der Waals between Graphene atom in non-bonded interaction interacts and adopts Atom-based summation approach to calculate, and electrostatic interaction adopts Ewald summation approach to calculate.
Then, molecular dynamics simulation is carried out to Discover module in graphene-structured application MaterialsStudios software after above-mentioned optimization, until final Graphene configuration no longer changes, as shown in Figure 2.The design parameter of molecular dynamics simulation is set to: simulation assemblage selects canonical ensemble (NVT); Temperature is set to 298K, and temperature control method selects Berendsen method; Time step is set to 1fs.In molecular dynamics simulation process, the Van der Waals between Graphene atom in non-bonded interaction and electrostatic interaction adopt Atom-based summation approach and Ewald summation approach to calculate equally respectively.
Finally, after molecular dynamics simulation, constructed radius is respectively
circular graphitic alkene, spontaneous crimp, form respectively the carbon nanocone of 94.3 °, 83.5 °, 66.2 °, 53.3 °, 52.4 °, as shown in Figure 3.As can be seen from Figure 3, Graphene spontaneous crimp defines pyramidal structure, and the radius of Graphene is less, and its cone angle is larger.It is reasonable that the analog result of the circular graphitic alkene of different radii demonstrates by cutting out the method for design obtaining CNC structure.
Method of design of the present invention is by changing Graphene self structure, and utilize the Van der Waals of Graphene self to interact (ability of distortion) and elastic interaction (ability of resistance to deformation), spontaneous assembling defines carbon nanocone.In an assembling process, the interatomic Van der Waals of Graphene interacts, and that Graphene is started is curling, but curling along with Graphene, its elastic interaction strengthens gradually, when the interatomic Van der Waals of Graphene interacts equal with elastic interaction, curling end.Along with the reduction of Graphene radius, its interatomic Van der Waals interacts and elastic interaction all can reduce, but the amplitude that elastic interaction reduces is less, so radius is less, more difficult curling, the cone angle of formation is larger.
The present invention is based on the method for design that cutting pattern forms carbon nanocone, by changing the size of circular graphitic alkene radius, the regulation and control to carbon nanocone length can be realized, meet different application demands, in future feature nano-device, having significant application value.Meanwhile, the method can be extended to other two-dimensional material, prepared by the cone-shaped nano structure as boron nitride.Therefore, the present invention is that two-dimensional material is prepared cone-shaped nano structure and provided a kind of novel method.
Above embodiment is only the one in the several preferred implementation of the present invention, it should be pointed out that and the invention is not restricted to above-described embodiment; For the person of ordinary skill of the art, still the technical scheme described in previous embodiment can be modified, or equivalent replacement is carried out to wherein portion of techniques feature; And these amendments or replacement, do not make the essence of appropriate technical solution depart from the spirit and scope of the present invention's technical scheme required for protection.
Claims (4)
1. the spontaneous crimp of cutting induction Graphene forms a method of design for carbon nanocone, and it is characterized in that, step is as follows:
1) in MaterialsStudios software, build the circular graphitic alkene sheet of different radii; The radius of described circular graphitic alkene sheet is 20,30,45,60 or 70;
2) above-mentioned circular graphitic alkene sheet is cut out a gap from the center of circle along arbitrary radial direction; Described gap width average d<3.4;
3) Discover module in MaterialsStudios software is used to carry out molecular mechanics optimization and dynamics simulation to the Graphene after cutting, final acquisition carbon nanocone configuration.
2. a kind of cutting induction Graphene according to claim 1 spontaneous crimp forms the method for design of carbon nanocone, it is characterized in that, the step of described step 3) Middle molecule mechanics optimization is the distribution adopting the COMPASS field of force Graphene after cutting to be carried out to the field of force and electric charge parameter, then selects SmartMinimizer optimization method to carry out molecular mechanics optimization to the Graphene built.
3. a kind of cutting induction Graphene according to claim 1 spontaneous crimp forms the method for design of carbon nanocone, it is characterized in that, the design parameter of described step 3) Middle molecule dynamics simulation is set to: simulation assemblage selects canonical ensemble, temperature is set to 298K, temperature control method selects Berendsen method, and time step is set to 1fs.
4. a kind of cutting induction Graphene according to claim 3 spontaneous crimp forms the method for design of carbon nanocone, it is characterized in that, in described step 3) Middle molecule mechanics optimization and dynamics simulation process, between Graphene atom, Van der Waals interacts and adopts Atom-based summation approach to calculate, and electrostatic interaction adopts Ewald summation approach to calculate.
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| CN102020240A (en) * | 2009-09-09 | 2011-04-20 | 中国科学院金属研究所 | Method for cutting grapheme with boundary selectivity |
| CN103641105A (en) * | 2013-11-26 | 2014-03-19 | 江苏大学 | Designing method for defective graphene carbon nanotube composite structural field emission device |
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| CN102020240A (en) * | 2009-09-09 | 2011-04-20 | 中国科学院金属研究所 | Method for cutting grapheme with boundary selectivity |
| CN103641105A (en) * | 2013-11-26 | 2014-03-19 | 江苏大学 | Designing method for defective graphene carbon nanotube composite structural field emission device |
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