Density functional study of Mg2FeH6 complex hydride

Materials Science- Poland

Volumn 28, Issue 1, 2010, Pages 357-366

  Zhang, J ^a,b   Huang, Y N ^b   Long, C G ^b   Zhou, D W ^b   Liu, J S ^b  

^a CHANGSHA UNIVERSITY OF SCIENCE AND TECHNOLOGY   (China)

^b HUNAN UNIVERSITY   (China)

Author keywords

Density functional theory; Electronic structure; Enthalpy of formation; Hydrogen storage materials

Indexed keywords

BONDING CHARACTERISTICS; CHARGE DENSITY DISTRIBUTIONS; COMPLEX HYDRIDES; DENSITY OF STATE; DENSITY-FUNCTIONAL STUDY; ENERGY BAND; ENTHALPY OF FORMATION; EXPERIMENTAL DATA; FORMATION ENTHALPY; HYDROGEN DENSITIES; HYDROGEN STORAGE MATERIALS; IONIC-COVALENT BONDS; MATRIX; NEUTRON POWDERS; OPTIMUM CONDITIONS; ORBITAL HYBRIDIZATION; PURE ELEMENTS; STRUCTURAL PARAMETER; SYNTHESIS ROUTE;

COMPLEXATION; CRYSTAL STRUCTURE; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; ENTHALPY; HYDROGEN; HYDROGEN STORAGE; LEAD COMPOUNDS;

DENSITY FUNCTIONAL THEORY;

EID: 77950932966     PISSN: 01371339     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

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