MOLECULAR ADSORPTION OF NO ON WmMon (m + n≤6) CLUSTERS

Abstract

Geometric and electronic properties of nitric oxide adsorption on WmMon ([Formula: see text] 6) clusters have been systematically calculated by density functional theory (DFT) at the generalized gradient approximation (GGA) level for ground-state structures. NO molecule prefers top site with nitrogen-end bridging a tungsten atom for W[Formula: see text]Mo[Formula: see text] and W3Mo2 clusters. While NO tends to locate on the hollow site for WMo5, W2Mo4 and W3Mo3 clusters, and dissociation of NO molecule happens on W3Mo, N–O bond lengths expand in accordance with the variation of adsorption energy with the increasing number of tungsten atoms, originating from metal [Formula: see text] back-donation. Electron transfer occurs among 4d state of Mo, 5d state of W, 2p state of N and 2p state of O.