Modification of Defect Structures in Graphene by Electron Irradiation: Ab Initio Molecular Dynamics Simulations

Defects play an important role on the unique properties of the sp2-bonded materials, such as graphene. The creation and evolution of monovacancy, divacancy, Stone-Wales (SW), and grain boundaries (GBs) under irradiation in graphene are investigated using density functional theory and time-dependent...

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Veröffentlicht in:	Journal of physical chemistry. C 2012-08, Vol.116 (30), p.16070-16079
Hauptverfasser:	Wang, Zhiguo, Zhou, Y.G, Bang, Junhyeok, Prange, M.P, Zhang, S.B, Gao, Fei
Format:	Artikel
Sprache:	eng
Schlagworte:	Condensed matter: electronic structure, electrical, magnetic, and optical properties Condensed matter: structure, mechanical and thermal properties Cross-disciplinary physics: materials science rheology DEFECTS Electronic structure and electrical properties of surfaces, interfaces, thin films and low-dimensional structures ELECTRONS Electrons and positron radiation effects Environmental Molecular Sciences Laboratory Exact sciences and technology Fullerenes and related materials diamonds, graphite FUNCTIONALS GRAIN BOUNDARIES Graphene, Defects, Electron irradiation INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY IRRADIATION Materials science MODIFICATIONS MORPHOLOGY PHYSICAL PROPERTIES Physical radiation effects, radiation damage Physics ROTATION Specific materials Structure and morphology thickness Structure of solids and liquids crystallography Surface and interface electron states Surface states, band structure, electron density of states Surfaces and interfaces thin films and whiskers (structure and nonelectronic properties) Thin film structure and morphology THRESHOLD ENERGY TRANSFORMATIONS
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