Abstract
We illustrate a systematic search method for determining hydrogen atomic arrangements in the hydrogen storage material, . Our method relies on total-energy density-functional calculations, and yields a minimum-energy crystal structure for as well as several low-energy metastable structures. Linear-response calculated Born effective charges show strong ionic interactions between the Li and N-H dimers, while the bonding between the N and H has covalent character. Including vibrational contributions, our orthorhombic structure yields a hydrogen storage reaction enthalpy of at , and at , in good agreement with experimental reports of for this reaction.
- Received 11 January 2006
DOI:https://doi.org/10.1103/PhysRevB.73.220101
©2006 American Physical Society