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

Computational Materials Science(2014)

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摘要
•A type-standard potential was proposed to replace the spacing-criterion one.•We studied the change of energy, periodicity and structure with the rotation angle.•Increase of the rotation angle changes the energy in a parabolic-kind way.•Increase of the rotation angle changes the periodicity in a step mode.•Only a super-lattice is formed within certain ranges of the rotation angle.
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关键词
Super-lattice,Type-criterion potential,Molecular dynamics method,Graphite
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