Details

Autor(en) / Beteiligte

• van Midden, H. J. P
• Prodan, A
• Zupanič, E
• Žitko, R
• Makridis, S. S
• Stubos, A. K

Titel

Structural and Electronic Properties of the Hydrogenated ZrCr2 Laves Phases

Ist Teil von

• Journal of physical chemistry. C, 2010-03, Vol.114 (9), p.4221-4227

Ort / Verlag

American Chemical Society

Erscheinungsjahr

2010

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• A series of hydrogenated cubic C15 and hexagonal C14 ZrCr2 Laves phases were studied by means of semiempirical extended Hückel tight-binding, ab initio density functional theory methods and maximally localized Wannier functions, with a goal to find the most energetically favorable positions of interstitial H atoms in the host unit cells. We consider situations with one or two H atoms per primitive cell. Crystal-orbital overlap population studies, performed for the C15 structure, show repulsion between two hydrogen atoms in close proximity. This is in accord with the ab initio calculations, performed for the hydrogenated C14 and C15 structures, which clearly favor two separated hydrogen atoms instead of the formation of molecule-like pairs in five-coordinated trigonal-bipyramidal environments.