The classical molecular dynamics simulation of graphene on Ru(0001) using a fitted Tersoff interface potential
Autor: | Márton Szendrő, Péter Süle |
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Rok vydání: | 2013 |
Předmět: |
Materials science
Scale (ratio) Condensed matter physics Graphene Interface (Java) Surfaces and Interfaces General Chemistry Condensed Matter Physics Interfacial Force Surfaces Coatings and Films law.invention Molecular dynamics law Research centre Quantum mechanics Materials Chemistry Nanoscopic scale Quantum tunnelling |
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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