Electronic and magnetic properties of two dimensional cluster-assembled materials based on TM@Si12 (TM=3d transition metal) clusters

Electronic and magnetic properties of two dimensional (2D) cluster-assembled materials based on TM@Si-12 (TM = 3d transition metal) clusters were systematically investigated by using the density functional method. Taking the hexagonal prism TM @Si-12 as a building block, we constructed four different kinds of 2D crystal structures, each with a higher stability than the corresponding individual clusters. The hexagonal honeycomb and porous structures are proved to be thermodynamically stable at room temperature by first-principles molecular dynamics simulations, and the honeycomb structure is more favorable in energy than the porous structure. The magnetic coupling properties of the honeycomb and porous structures based on TM@Si-12 were further studied in detail. The results show that almost all of the hexagonal TM@Si-12 2D lattice exhibit a certain degree of magnetic ordering. These studies provide insights into the effective design of 2D spintronic materials. (C) 2018 Elsevier B.V. All rights reserved.