The electronic structure of iron hydride

M. E. PRONSATO; G. BRIZUELA; A. JUAN

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS

Elsevier Ltd.

Año: 2003 vol. 64 p. 593 - 597

0022-3697

The electronic and bonding properties of iron monohydride were studied using qualitative electronic structure calculations in the framework of the extended hu¨ckel tight-binding method. The calculations were performed for a double hexagonal closedpacked structure for the hydride with the hydrogen atoms occupying the octahedral sites. The results were compared with pure hcp Fe and fcc Fe. Analysis of the orbital interaction reveals that H–Fe bonding  involves mainly Fe 4s and H 1s orbitals. All s, p and d bands of the FeH present an energy gap at about 212.2 eV. The gap is larger for the p band. The overlap population between Fe atoms is considerably smaller in the hydride than in pure Fe.