Graphene-like boron nitride supported Irn, Pdn, and Ptn (n = 5, 6) clusters: A DFT study

Abstract

Transition metal clusters adsorbed on hexagonal boron nitride nanosheet (h-BN) has drawn great interest due to its potential application on hydrogen adsorption. Here, we report a density functional theory investigation of the energetic, structural, and electronic properties of the Ptn, Pdn, and Irn (n = 1, 5, and 6) clusters adsorbed onto an h-BN sheet. The results obtained indicated that all the three ad-atoms preferred the N-top sites, and that binding to the hollow, bridge, and B-top sites had a lower stability. It was found that as the cluster size (n) increased, the Ead values for the transition metal clusters/boron nitride systems decreased. The Mulliken charge analysis displayed that adsorption of the clusters caused charge transfer from the B atoms and the bounded transition metal atoms of the clusters to the N atoms. A large band gap was observed in the band structure of the pure h-BN sheet. Adsorption of the transition metal clusters on the BN sheet created new states around the Fermi level, as a result of which, clusters of Ptn, Pdn, and Irn transform the h-BN sheet into gapless or narrow band gap semiconductor. Analysis of the partial density of states indicated that the low-lying N:p states were strongly hybridized with the transition metal d states.