The classical molecular dynamics simulation of graphene on Ru(0001) using a fitted Tersoff interface potential

Autor: Márton Szendrő, Péter Süle
Rok vydání: 2013
Předmět:
Zdroj: Surface and Interface Analysis. 46:42-47
ISSN: 0142-2421
Popis: Research Centre for Natural Sciences,Institute for Technical Physics and Materials ScienceKonkoly Thege u. 29-33,Budapest, Hungary,sule@mfa.kfki.hu,* The University of Eo¨tv¨os L´ora´nd,Department of Materials Physics, Budapest.(Dated: December 18, 2013)The accurate molecular dynamics simulation of weakly bound adhesive complexes, such as sup-ported graphene, is challenging due to the lack of an adequate interface potential. Instead of thewidely used Lennard-Jones potential for weak and long-range interactions we use a newly param-eterized Tersoff-potential for graphene/Ru(0001) system. The new interfacial force field providesadequate moir´e superstructures in accordance with scanning tunnelling microscopy images and withDFT results. In particular, the corrugation of ξ ≈1.0 ±0.2 ˚A is found which is somewhat smallerthan found by DFT approaches (ξ ≈1.2 ˚A) and is close to STM measurements ( ξ ≈0.8 ±0.3 ˚A).The new potential could open the way towards large scale simulations of supported graphene withadequate moir´e supercells in many fields of graphene research. Moreover, the new interface poten-tial might provide a new strategy in general for getting accurate interaction potentials for weaklybound adhesion in large scale systems in which atomic dynamics is inaccessible yet by accurate DFTcalculations.keywords: atomistic and nanoscale simulations, molecular dynamics simulations, corrugation ofgraphene, moire superstructuresINTRODUCTION
Databáze: OpenAIRE
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