| Studying the rotation induced super-lattices on graphite using a type-criterion potential based molecular dynamics method | |
| Y. L. Liu; G. H. Zhou; L. L. He; H. Q. Ye | |
| 2014 | |
| Source Publication | Computational Materials Science
 |
| ISSN | 0927-0256 |
| Volume | 83Pages:39-44 |
| Abstract | To investigate the formation mechanisms and microstructure stability of the super-lattice phenomenon which may occur during the interfacial rotating process on graphite, a type-criterion hybridized potential is proposed to describe the special bonding actions. Both the calculations of the lattice parameters and cohesive energies at 5 and 300 K were performed to confirm the reliability. It is found that, with the increment of the rotational angle, (i) The system energy presents the parabola trend, and achieves the maximum and minimum when the angle equals to 15 degrees and 30 degrees, respectively; (ii) Only a kind of super-lattice is formed within a certain angle range, which has been partly verified by the experiment; (iii) The periodicity of the different super-lattices drops in a stepped way, which is somewhat different from the Moire hypothesis prediction. A special structure with dodecagonal symmetry is formed when the rotation angle equals to 30 degrees. (C) 2013 Elsevier B. V. All rights reserved. |
| description.department | [liu, y. l.] north eastern univ, coll sci, inst mat phys & chem, shenyang 110004, peoples r china. [zhou, g. h. ; he, l. l. ; ye, h. q.] chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china. ; liu, yl (reprint author), north eastern univ, coll sci, inst mat phys & chem, shenyang 110004, peoples r china. ; ylliu@imp.neu.edu.cn |
| Keyword | Super-lattice Type-criterion Potential Molecular Dynamics Method Graphite Scanning-tunneling-microscopy Oriented Pyrolytic-graphite Langmuir-blodgett-films Tunnelling Microscopy Metal Nanoclusters Images Hydrocarbons Defects Surface Carbon |
| URL | 查看原文 |
| Language | 英语 |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/72420 |
| Collection | 中国科学院金属研究所 |
| Recommended Citation GB/T 7714 | Y. L. Liu,G. H. Zhou,L. L. He,et al. Studying the rotation induced super-lattices on graphite using a type-criterion potential based molecular dynamics method[J]. Computational Materials Science,2014,83:39-44. |
| APA | Y. L. Liu,G. H. Zhou,L. L. He,&H. Q. Ye.(2014).Studying the rotation induced super-lattices on graphite using a type-criterion potential based molecular dynamics method.Computational Materials Science,83,39-44. |
| MLA | Y. L. Liu,et al."Studying the rotation induced super-lattices on graphite using a type-criterion potential based molecular dynamics method".Computational Materials Science 83(2014):39-44. |
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