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

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.