Isotope-dependent site occupation of hydrogen in epitaxial titanium hydride nanofilms.

ABSTRACT: Hydrogen, the smallest and lightest element, readily permeates a variety of materials and modulates their physical properties. Identification of the hydrogen lattice location and its amount in crystals is key to understanding and controlling the hydrogen-induced properties. Combining nuclear reaction analysis (NRA) with the ion channeling technique, we experimentally determined the locations of H and D in epitaxial nanofilms of titanium hydrides from the analysis of the two-dimensional angular mappings of NRA yields. Here we show that 11 at% of H are located at the octahedral site with the remaining H atoms in the tetrahedral site. Density functional theory calculations revealed that the structures with the partial octahedral site occupation are stabilized by the Fermi level shift and Jahn

SUBMITTER: Ozawa T 

PROVIDER: S-EPMC11564521 | biostudies-literature | 2024 Nov

REPOSITORIES: biostudies-literature