Structure stability and magnetic properties of WnH2 (n =7–12) clusters

In this paper, the structure and magnetic properties of WnH2 (n = 7–12) clusters have been systematically investigated using density functional theory (DFT) within the generalized gradient approximation (GGA). The result indicates that the ground state structures of WnH2 clusters are generated when H2 dissociative adsorbed on the atop site of Wn clusters. W8H2 and W10H2 clusters are found to be more stable than other clusters. The adsorption abilities of Wn clusters are related to W–H bond length, adsorption energy and the charge transfer between H and W clusters as well as the electronic density of state.