A comparative study of density functional and density functional tight binding calculations of defects in graphene

A comparative study of density functional and density functional tight binding calculations of defects in graphene

The density functional tight binding approach (DFTB) is well adapted for the study of point and line defects in graphene based systems. After briefly reviewing the use of DFTB in this area, we present a comparative study of defect structures, energies, and dynamics between DFTB results obtained usin...

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Bibliographic Details
Main Authors: Zobelli, A., Ivanovskaya, V., Wagner, P., Suarez-Martinez, Irene, Yaya, A., Ewels, C.
Format: Journal Article
Published: Wiley-Blackwell 2012
Subjects:
DFTB
irradiation
graphene
edges
defects
Online Access:http://hdl.handle.net/20.500.11937/18106

Internet

http://hdl.handle.net/20.500.11937/18106

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