Hydrogen bonding in the LaNi3BH3 hydride

Area of Science:

• Materials Science
• Computational Chemistry
• Solid-State Physics

Background:

• Intermetallic compounds like LaNi3B are of interest for their unique properties.
• Understanding the electronic structure is crucial for predicting material behavior.
• The incorporation of hydrogen (forming LaNi3BH3) can significantly alter these properties.

Purpose of the Study:

• To theoretically investigate the electronic structure of LaNi3B and the novel hydride LaNi3BH3.
• To analyze chemical bonding and hydrogen site occupancy within these materials.
• To correlate theoretical findings with experimental observations.

Main Methods:

• Employed a hybrid approach combining energy band calculations and molecular cluster computations.
• Utilized linear-augmented plane waves (LAPW) and projector-augmented wave (PAW) methods for band structure and density of states.
• Performed ab initio molecular calculations on representative Ni-atom local environment clusters.

Main Results:

• Computed energy bands and total/partial density of states for LaNi3B and LaNi3BH3.
• Investigated the electronic structure of local Ni-atom environments.
• Determined hydrogen site occupancy energies and related them to experimental metal-hydrogen distances and occupancy fractions.

Conclusions:

• The electronic structure calculations provide insights into the chemical bonding in LaNi3B and LaNi3BH3.
• Theoretical hydrogen site occupancy energies align with experimental data, validating the computational approach.
• This study enhances the understanding of hydride formation in intermetallic compounds.