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Abstract Based on the density functional theory calculations, we predict that the Yttrium-dispersed capped-carbon nanotubes (CCNY) can serve as a high-capacity hydrogen storage material. The… (More)
Interaction between hydrogen molecules and functionalized C60 is investigated using density functional theory method. Unlike transition metal atoms that tend to cluster on the surface, C60 decorated… (More)
Abstract Doping heteroatoms or covalent bonding with specific groups is an effective route to modify optical and electronic properties of graphene quantum dots (GQDs). In this work, effects of five… (More)