Molecular physisorption on graphene and carbon nanotubes: A comparative ab initio study

Molecular Simulation

Volumn 34, Issue 10-15, 2008, Pages 1019-1023

  Henwood, Daniel ^a   Carey, J David ^a  

^a UNIVERSITY OF SURREY   (United Kingdom)

Author keywords

Carbon nanotube; Graphene; Hydrogen; LDA and GGA functionals; Physisorption

Indexed keywords

ADSORPTION; ATOMS; BINDING ENERGY; BINDING SITES; CARBON; DENSITY FUNCTIONAL THEORY; HYDROGEN; HYDROGEN STORAGE; NANOCOMPOSITES; NANOSTRUCTURED MATERIALS; NANOSTRUCTURES; NANOTUBES; NUCLEAR ENERGY; PHYSISORPTION; POLYNOMIAL APPROXIMATION; POTENTIAL ENERGY; SINGLE-WALLED CARBON NANOTUBES (SWCN);

AB INITIO; AB INITIO STUDIES; ADSORPTION SITES; CARBON NANO STRUCTURES; DENSITY FUNCTIONAL THEORY CALCULATIONS; GRADIENT APPROXIMATIONS; GRAPHENE; GRAPHENE LAYERS; GRAPHENE SHEETS; HYDROGEN MOLECULES; LDA AND GGA FUNCTIONALS; LOCAL DENSITIES; MOLECULAR PHYSISORPTION;

CARBON NANOTUBES;

EID: 56749102764     PISSN: 08927022     EISSN: 10290435     Source Type: Journal    
DOI: 10.1080/08927020802175241     Document Type: Article

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