Ab initio simulation of graphane polymorphs

The crystal and electronic structure, as well as the energy characteristics of seventeen polymorphic varieties of graphene layers functionalized by hydrogen, were calculated ab initio by the density functional theory method in the generalized gradient approximation. Polymorphic varieties of graphane...

Ausführliche Beschreibung

Bibliographische Detailangaben

Hauptverfasser:	Belenkov, Maxim E., Chernov, Vladimir M.
Format:	Tagungsbericht
Sprache:	eng
Schlagworte:	Crystal structure Deformation Density functional theory Electronic properties Electronic structure Energy gap Energy levels Graphene Optimization Parameters Sublimation
Online-Zugang:	Volltext
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