First-principles study on thermodynamical stability of metal borohydrides: Aluminum borohydride Al(BH4)3

Journal of Alloys and Compounds

Volumn 446-447, Issue , 2007, Pages 310-314

  Miwa, Kazutoshi ^a   Ohba, Nobuko ^a   Towata, Shin ichi ^a   Nakamori, Yuko ^b   Züttel, Andreas ^c   Orimo, Shin ichi ^b  

^a Rd Management Section   (Japan)

^b TOHOKU UNIVERSITY   (Japan)

^c SWISS FEDERAL LABORATORIES FOR MATERIALS SCIENCE AND TECHNOLOGY   (Switzerland)

Author keywords

Computer simulation; Inorganic materials; Thermodynamical properties

Indexed keywords

BORON COMPOUNDS; COMPUTER SIMULATION; DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; THERMODYNAMIC STABILITY;

ISOLATED MOLECULE; PAULING ELECTRONEGATIVITY; ZERO-POINT ENERGY CORRECTIONS;

HYDRIDES;

EID: 35148835334     PISSN: 09258388     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jallcom.2006.11.140     Document Type: Article

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