Simulation Study of Topological Point Defects in Graphitic Layer - Curvature Effect and Pair Correlation Function Analysis
L. Hawelek
Institute of Non-Ferrous Metals, J. Sowińskiego 5, 44-100 Gliwice, Poland
Received: June 6, 2016; In final form: July 22, 2016
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The effect of three types of topological defects, single vacancy, double vacancy and the Stone-Thrower-Wales defect on the atomic arrangement in a single graphitic layer is studied using computer simulations. The topological defects were positioned on the perfect hexagonal graphitic layer 20 Å in diameter with different distance from the layer edge and then the geometry of the system was independently optimized using the reactive bond order potential, the semi-empirical quantum-chemical PM7 and the density functional theory method. Curvature and the distortion of the graphitic layer caused by the defects are analyzed and their influence on the pair correlation function is discussed.

DOI: 10.12693/APhysPolA.130.811
PACS numbers: 81.05.ue, 61.72.J-, 61.43.Bn, 61.66.Fn, 61.05.C-