Title: Ab Initio Investigation of Physisorption of Molecular Hydrogen on Planar and Curved Graphenes
Abstract: Ab initio molecular orbital theory was used to examine the physisorption of a hydrogen molecule on planar and curved graphene clusters. The repulsive nature of a H2−H2 interaction and the small dependence of physisorption energies on physisorption sites favor a close-packed structure for molecular hydrogen physisorption on a planar graphene. It was also found that the physisorption energies are significantly increased on curved graphenes.
Publication Year: 2001
Publication Date: 2001-04-04
Language: en
Type: article
Indexed In: ['crossref']
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Cited By Count: 287
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