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

YL Liu and GH Zhou and LL He and HQ Ye, COMPUTATIONAL MATERIALS SCIENCE, 83, 39-44 (2014).

DOI: 10.1016/j.commatsci.2013.11.014

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.

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