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

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

2006-08-30

arxiv.org/abs/cond-mat/0608686v1

Physics

Condensed Matter

Materials Science

Scientific paper

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 %

Affiliated with

Also associated with

No associations

Rating

Cohesion of BaReH$_9$ and BaMnH$_9$: Density Functional Calculations and Prediction of (MnH$_9)^{2-}$ Salts does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Cohesion of BaReH$_9$ and BaMnH$_9$: Density Functional Calculations and Prediction of (MnH$_9)^{2-}$ Salts, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Cohesion of BaReH$_9$ and BaMnH$_9$: Density Functional Calculations and Prediction of (MnH$_9)^{2-}$ Salts will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-73856