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Licensed Unlicensed Requires Authentication Published by De Gruyter August 14, 2017

A Two-Dimensional Coarse-Grained Model for Molybdenum Disulphide

Cui-Xia Wang , Chao Zhang EMAIL logo and T. Rabczuk EMAIL logo

Abstract

We parametrize a two-dimensional (2D) coarse-grained (CG) model of molybdenum disulphide (MoS2) with Stillinger Weber (SW) potential in which all SW geometrical parameters are determined analytically from the equilibrium condition for each potential term, while the SW energy parameters are derived analytically based on the valence force field (VFF) model. This parametrization method transfers the accuracy of the VFF model to the SW potential. The uniqueness of the CG model is that the hexagonal lattice symmetry is maintained, and especially, the positions of Moi beads and Si beads in the CG model are the same as Mo atoms and S atoms, respectively, in the atomic SLMoS2, where the subscript i represent the ith order CG level. Owing to its simplicity, the CG model can be used to investigate the adsorption effect on the resonant frequency. We find that the resonant frequency of the oscillation is insensitive to the adsorbed effect.

Acknowledgement

The work is supported by the China Scholarship Council (CXW and CZ).

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Received: 2017-3-10
Revised: 2017-5-16
Accepted: 2017-5-17
Published Online: 2017-8-14

© 2017 by De Gruyter

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