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.
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