Hydrogen bonding in the LaNi3BH3 hydride

Abstract

The electronic structure of the intermetallic LaNi3B as well as the novel hydride LaNi3BH3 have been theoretically investigated by means of quantum chemistry methods. We employed a mixed approach to investigate the electronic structure of these compounds: state-of-the-art energy band calculations and molecular cluster computations. We computed the energy bands and the total and partial density of states using both the linear-augmented plane waves and projector-augmented wave methods. In addition the electronic structure of three representative clusters of the local environment of Ni atoms was investigated by quantum chemistry ab initio molecular calculations. In this report, we discuss the chemical bonding and we investigated the H site occupancy energies and correlate this estimate with the occupancy fraction and metal-hydrogen distances experimentally observed. (c) 2006 American Institute of Physics.