The stabilization of Fe, Ru, and Os clusters upon hydrogenation

Abstract

The interaction of H₂ and small Fe, Ru, and Os clusters of up to nine atoms was investigated through the density functional theory. The ground state structures of H₂ adsorbed Fe, Ru, and Os clusters were explored by using the basin-hopping algorithm. Calculations indicate that Os clusters show relatively high stability and reactivities upon H₂ adsorption while bare and hydrogenated Fe clusters show relatively high magnetic moments. The thresholds upon stability change between bare and hydrogenated clusters were also discovered.