First principles investigation of scandium-based borohydride NaSc(BH₄)₄

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• 作者：L.W. Huang ; ^{liwu.huang@utbm.fr} ; O. Elkedim ; ^{omar.elkedim@utbm.fr} ; X. Li
• 关键词：First principles calculation ; NaSc(BH4)4 ; Enthalpy of formation ; Cohesive energy ; Electronic structure
• 刊名：Journal of Alloys and Compounds
• 出版年：2012
• 出版时间：25 September, 2012
• 年：2012
• 卷：536
• 期：supp_S1
• 页码：S546-S549
• 全文大小：472 K

文摘

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 H₂ 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.