First-principles simulation of the encapsulation of molecular hydrogen in C120 nanocapsules

Physica E: Low-Dimensional Systems and Nanostructures

Volumn 41, Issue 8, 2009, Pages 1433-1438

  Ganji, M D ^a  

^a Azad University of Ghaemshahr   (Iran)

Author keywords

Ab initio calculations; Carbon nanocapsules; Encapsulation; Hydrogen storages; Molecular simulation

Indexed keywords

AB INITIO; AB INITIO CALCULATIONS; ADSORPTIVE CAPACITY; CARBON NANOCAPSULES; DENSITY FUNCTIONAL; FIRST-PRINCIPLES CALCULATION; FIRST-PRINCIPLES SIMULATIONS; GEOMETRY OPTIMIZATION; HYDROGEN MOLECULE; INNER SURFACES; MOLECULAR HYDROGEN; MOLECULAR SIMULATION; PROMISING MATERIALS; SIDE WALLS; STABLE COMPLEXES; TIGHT BINDING; TIGHT BINDING MOLECULAR DYNAMICS; TOTAL ENERGY CALCULATION;

BINDING ENERGY; CHEMISORPTION; DYNAMICS; FULLERENES; HYDROGEN; HYDROGEN STORAGE; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; MOLECULES; NANOCAPSULES; SOLID STATE PHYSICS; WAVE FUNCTIONS;

ENCAPSULATION;

EID: 67649205186     PISSN: 13869477     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.physe.2009.04.010     Document Type: Article

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