The nature of the bonding in Li3AlH6 has been re-examined with additional analyses using density-functional calculations. From partial density of states, charge density distribution, charge transfer, electron localization function, crystal orbital Hamilton population and Mulliken population analyses it is concluded that the interaction between Li and AlH6 in Li3AlH6 is ionic as earlier advocated. Based on charge density distribution, electron localization function, and density of states analyses we earlier suggested that the interaction between Al and H is largely of the covalent type. However, the additional analyses indicate that the interaction between Al and H in the AlH6 structural sub-units is of a mixed covalent ionic (iono-covalent) character.
@article{arxiv.cond-mat/0409399,
title = {Reply to comment on ``Electronic structure and structural stability study of Li$_3$AlH$_6$''},
author = {P. Vajeeston and P. Ravindran and A. Kjekshus and H. Fjellvåg},
journal= {arXiv preprint arXiv:cond-mat/0409399},
year = {2007}
}