Ab initioinvestigation of molecular hydrogen physisorption on graphene and carbon nanotubes
نویسندگان
چکیده
منابع مشابه
Ab initio investigation of molecular hydrogen physisorption on graphene and carbon nanotubes
Density-functional theory is used to investigate hydrogen physisorption on a graphene layer and on single wall carbon nanotubes. Both external and internal adsorption sites of 9, 0 and 10, 0 carbon nanotubes have been studied with the hydrogen molecular axis oriented parallel or perpendicular to the nanotube wall. A range of hydrogen molecule binding sites has been examined and it is found that...
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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: Physical Review B
سال: 2007
ISSN: 1098-0121,1550-235X
DOI: 10.1103/physrevb.75.245413