Cohesion of BaReH$_9$ and BaMnH$_9$: Density Functional Calculations and Prediction of (MnH$_9)^{2-}$ Salts

D. J. Singh; M. Gupta; R. Gupta

doi:10.1103/PhysRevB.75.035103

paper

Cohesion of BaReH $_{9}$ and BaMnH $_{9}$ : Density Functional Calculations and Prediction of (MnH $_{9})^{2 -}$ Salts

arXiv:cond-mat/0608686 · doi:10.1103/PhysRevB.75.035103

Abstract

Density functional calculations are used to calculate the structural and electronic properties of BaReH $_{9}$ and to analyze the bonding in this compound. The high coordination in BaReH $_{9}$ is due to bonding between Re 5 $d$ states and states of $d$ -like symmetry formed from combinations of H $s$ orbitals in the H $_{9}$ cage. This explains the structure of the material, its short bond lengths and other physical properties, such as the high band gap. We compare with results for hypothetical BaMnH $_{9}$ , which we find to have similar bonding and cohesion to the Re compound. This suggests that it may be possible to synthesize (MnH $_{9})^{2 -}$ salts. Depending on the particular cation, such salts may have exceptionally high hydrogen contents, in excess of 10 weight %

Cohesion of BaReH9​ and BaMnH9​: Density Functional Calculations and Prediction of (MnH9​)2− Salts

Abstract

Cohesion of BaReH $_{9}$ and BaMnH $_{9}$ : Density Functional Calculations and Prediction of (MnH $_{9})^{2 -}$ Salts