Density functional study of Cr atom adsorption on hydrogen-terminated armchair boron nitride nanoribbons

Abstract

In this paper, stable geometric, electric and magnetic properties of chromium (Cr) atom adsorption on armchair hydrogen edge-terminated boron nitride nanoribbon (A-BNNR) are investigated using density-functional theory with the generalized gradient approximation. Calculation shows that Cr atom situated on the boron-hydrogen bridge of A-BNNR is the most stable configuration, where the bonding is more pronounced. The difference in energy between the inner and the edge adsorption sites shows that A-BNNRs decorated with Cr atoms prefer to concentrate at the edge sites. The projected density of states (PDOS) of the favored configuration is also computed. It is found that the covalent bonding of boron B, hydrogen H and chromium Cr is mainly contributed by s, d like-orbitals of Cr and partially occupied by the 2p and s like-orbital of B and H respectively. The electronic structures of the various configurations are wide, narrow-gap semiconductor and half-metallic and the magnetic moment of Cr atom in most of configurations well preserved. This shows that the BN sheet covered with Cr atoms demonstrated additional information on its usefulness in future spintronics, molecular magnet and nanoelectronics device.