Open AccessGraphene buffer layer on Si-terminated SiC studied with an empirical interatomic potential
Author(s) -
E. Lampin,
C. Priester,
Christophe Krzeminski,
Laurence Magaud
Publication year - 2010
Publication title -
journal of applied physics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.699
H-Index - 319
eISSN - 1089-7550
pISSN - 0021-8979
DOI - 10.1063/1.3357297
Subject(s) - interatomic potential , materials science , graphene , buffer (optical fiber) , ab initio , maxima and minima , layer (electronics) , rod , ab initio quantum chemistry methods , chemical physics , hexagonal crystal system , molecular physics , silicon , molecular dynamics , condensed matter physics , nanotechnology , crystallography , optoelectronics , computational chemistry , chemistry , molecule , computer science , physics , telecommunications , medicine , mathematical analysis , mathematics , alternative medicine , organic chemistry , pathology
International audienceThe atomistic structure of the graphenebuffer layer on Si-terminated SiC is investigated using a modified version of the environment-dependent interatomic potential. The determination of the equilibrium state by the conjuguate gradients method suffers from a complex multiple-minima energy surface. The initial configuration is therefore modified to set the system in specific valleys of the energy surface. The solution of minimal energy forms a hexagonal pattern composed of stuck regions separated by unbonded rods that release the misfit with the SiC surface. The structure presents the experimental symmetries and a global agreement with an ab initio calculation. It is therefore expected that the interatomic potential could be used in classical molecular dynamics calculations to study the graphene growth
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