Simulation Study of Topological Point Defects in Graphitic Layer - Curvature Effect and Pair Correlation Function Analysis

• Authors: L. Hawelek
• Languages of publication: EN

Abstracts

EN

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.

Keywords

EN

81.05.ue; 61.72.J-; 61.43.Bn; 61.66.Fn; 61.05.C-

Discipline

• 61.66.Fn: Inorganic compounds
• 61.43.Bn: Structural modeling: serial-addition models, computer simulation
• 61.72.J-: Point defects and defect clusters
• 81.05.ue: Graphene(for structure of graphene, see 61.48.Gh; for phonons in graphene, see 63.22.Rc; for thermal properties, see 65.80.Ck; for graphene films, see 68.65.Pq; for electronic transport, see 72.80.Vp; for electronic structure, see 73.22.Pr; for optical properties, see 78.67.Wj)
• 61.05.C-: X-ray diffraction and scattering(for x-ray diffractometers, see 07.85.Jy; for x-ray studies of crystal defects, see 61.72.Dd, Ff)

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 2016
• Volume: 130
• Issue: 3
• Pages: 811-816

Dates

published

2016-09

received

2016-06-06

(unknown)

2016-07-22

Contributors

author

L. Hawelek

• Institute of Non-Ferrous Metals, J. Sowińskiego 5, 44-100 Gliwice, Poland

References

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Identifiers

DOI

10.12693/APhysPolA.130.811