Studying the rotation induced super-lattices on graphite using a type-criterion potential based molecular dynamics method

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	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
发表期刊	Computational Materials Science
ISSN	0927-0256
卷号	83 页码:39-44
摘要	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.
部门归属	[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
关键词	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
语种	英语
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/72420
专题	中国科学院金属研究所
推荐引用方式 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.