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Volumn 113, Issue 17, 2009, Pages 7052-7057

Hydrogen storage on metal-coated B80 buckyballs with density functional theory

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION ENERGIES; ADSORPTION MECHANISM; AVERAGE BINDING ENERGY; BUCKYBALL; CHARGE-INDUCED DIPOLES; HYDROGEN STORAGE CAPACITIES; ISOLATED CLUSTER; METAL-COATED;

EID: 65549155770     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp8113732     Document Type: Article
Times cited : (141)

References (46)
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    • BogdanovîA, B.; Brand, R. A.; Marjanović, A.; Schwickardi, M.; Tolle, J. J. Alloys Compd. 2000 302, 36 (3) Grochala, W.; Edwards, P. P. Chem. Rev. 2004, 104, 1283.
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    • Delley, B
    • DMOL is a density functional theory program distributed by Accelrys, Inc
    • DMOL is a density functional theory program distributed by Accelrys, Inc. Delley, B. J. Chem. Phys. 199, 92, 508.
    • J. Chem. Phys , vol.199 , Issue.92 , pp. 508
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    • Pupysheva, O. V.; Garajian, A. A; Yakobson, B. I. Nano Let. 2008, 8, 767.
    • Pupysheva, O. V.; Garajian, A. A; Yakobson, B. I. Nano Let. 2008, 8, 767.
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    • 67049103542 scopus 로고    scopus 로고
    • Crabtree, R. H. The Organomet al.lic Chemistry of the Transition Met al.s, 3rd ed.; Wiley Interscience: New York, NY, 2001.
    • Crabtree, R. H. The Organomet al.lic Chemistry of the Transition Met al.s, 3rd ed.; Wiley Interscience: New York, NY, 2001.
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    • Projected augmented wave (PAW) pseudopotentials was used. The exchange-correlation potentials were treated by generalized gradient approximation according to Perdew et al. (PW91), with an energy cutoff of 400 eV. The cluster was placed in a sufficiently large cell according its sizes to ensure the distance between the cluster and its periodic image was larger than 10 Å. Therefore, the Brillouin zone was sampled only by the γ point. The Gaussian smearing method with a smearing parameter of 0.05 eV was exploited to improve SCF convergence.
    • Projected augmented wave (PAW) pseudopotentials was used. The exchange-correlation potentials were treated by generalized gradient approximation according to Perdew et al. (PW91), with an energy cutoff of 400 eV. The cluster was placed in a sufficiently large cell according its sizes to ensure the distance between the cluster and its periodic image was larger than 10 Å. Therefore, the Brillouin zone was sampled only by the γ point. The Gaussian smearing method with a smearing parameter of 0.05 eV was exploited to improve SCF convergence.


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