Molecular physisorption on graphene and carbon nanotubes: a comparative ab initio study
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چکیده
منابع مشابه
Molecular physisorption on graphene and carbon nanotubes: A comparative ab initio study
The results of ab initio density functional theory calculations of molecular physisorption on a number of different adsorption sites on a graphene sheet and on a (10, 0) single walled carbon nanotube are discussed. Both the Vosko-Wilk-Nusair (VWN) local density approximation (LDA) functional and the Perdew-Wang (PW91) generalized gradient approximation (GGA) functional were employed in calculat...
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ژورنال
عنوان ژورنال: Molecular Simulation
سال: 2008
ISSN: 0892-7022,1029-0435
DOI: 10.1080/08927020802175241