Journal
JOURNAL OF ALLOYS AND COMPOUNDS
Volume 536, Issue -, Pages S546-S549Publisher
ELSEVIER SCIENCE SA
DOI: 10.1016/j.jallcom.2011.12.087
Keywords
First principles calculation; NaSc(BH4)(4); Enthalpy of formation; Cohesive energy; Electronic structure
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Funding
- China Scholarship Council (China)
- UTBM (France) in the framework of UT-INSA project
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The periodic crystal structure of NaSc(BH4)(4) has been investigated by first principles density functional theory calculations. The enthalpy of formation and cohesive energy of NaSc(BH4)(4) are calculated to be -72.69 kJ/mol H-2 and 550.76 kJ/mol H, respectively. Total and partial density of states analysis and Mulliken atomic populations of NaSc(BH4)(4), as well as total and difference charge-density analysis indicate that there is a strong hybridization between H s and B s, p electrons in BH4 complex. Sc shows a mixed chemical bonding in the [Sc(BH4)(4)] complex, partly ionic and partly covalent. Na makes a bonding with other neighboring atoms by ionic bond. (c) 2011 Elsevier B.V. All rights reserved.
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