MOLECULAR DYNAMICS STUDY OF DEFECT FORMATION WITHIN THIN GRAPHITE FILMS USING DENSITY FUNCTIONAL TIGHT-BINDING METHOD
I. R. Shein, M. V. Kuznetsov, A. N. Enyashin
Institute of Solid State Chemistry, Ural Branch, Russian Academy of Sciences, Ekaterinburg, Russia
Keywords: графен, графит, точечные дефекты, метод функционала электронной плотности, молекулярная динамика, graphene, graphite, point defects, density functional theory, molecular dynamics
Abstract
Point defect formation within graphene and ultra-thin graphite films is considered by means of molecular dynamics simulations in the framework of density functional tight-binding approach. The barrier energy for vacancy formation is estimated and two types of defect formation are revealed.
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