Theoretical investigation of transition metals (subgroup = 8, 9, 10 and 11) substituted (MgO)9 nanotube clusters

Abstract

The structures, electronic and magnetic properties of the transition metals (TMs) (subgroup = 8, 9, 10 and 11) substituted [Formula: see text] nanotube clusters have been investigated using first-principles at the PBE functional. The results show that as for the [Formula: see text] clusters, [Formula: see text] atoms and Re atoms prefer to substitute the Mg atoms which occupy the edge position of the [Formula: see text] nanotube clusters, while [Formula: see text] and [Formula: see text] atoms prefer to substitute the Mg atoms which occupy the middle hexagonal ring [Formula: see text] nanotube clusters expect for Re atoms. The [Formula: see text], [Formula: see text], [Formula: see text] and [Formula: see text]O9 clusters are more stable than other TMs-substituted [Formula: see text] nanotube clusters. TM substituting significantly improves the kinetic activity of the [Formula: see text] nanotube clusters. The HOMO and LUMO states display evident hybridization between the TMs [Formula: see text] and O [Formula: see text] band states. A few [Formula: see text] orbital electrons of the TM atoms transfers to O atoms. As for the spins of the [Formula: see text] TM atoms for the ground state [Formula: see text] and [Formula: see text] (subgroup = 8, 9, 10 and 11) clusters, [Formula: see text].