First-principles investigations on the feasibility of the boron nitride fullerene-like B 36N 36 for natural gas storage

Journal of Computational and Theoretical Nanoscience

Volumn 8, Issue 5, 2011, Pages 862-866

  Ganji, M D ^a   Ghorbanzadeh, M ^a   Negaresh, M ^a   Najafi, A A ^a   Rezvani, M ^b   Shokry, M ^a  

^a Islamic Azad University   (Iran)

^b ISLAMIC AZAD UNIVERSITY   (Iran)

Author keywords

Ab initio calculations; Adsorption; BN fullerenes; Energy storage

Indexed keywords

AB INITIO CALCULATIONS; ADSORPTIVE CAPABILITY; BN-FULLERENE; DENSITY-FUNCTIONAL LEVEL; EXTERIOR SURFACES; FIRST-PRINCIPLES CALCULATION; FIRST-PRINCIPLES INVESTIGATIONS; INITIAL POSITION; METHANE MOLECULES; MULLIKEN POPULATION ANALYSIS; NANOCAGES; NATURAL GAS STORAGE; NON-EQUIVALENT SITES; OUTER SURFACE; WEAK BONDING;

ADSORPTION; BINDING ENERGY; CALCULATIONS; CHARGE TRANSFER; DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; ENERGY STORAGE; METHANE; MOLECULES; NATURAL GAS;

FULLERENES;

EID: 84856816586     PISSN: 15461955     EISSN: None     Source Type: Journal    
DOI: 10.1166/jctn.2011.1765     Document Type: Article

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