Abstract
Electronic and magnetic properties of two dimensional (2D) cluster-assembled materials based on TM@Si12 (TM = 3d transition metal) clusters were systematically investigated by using the density functional method. Taking the hexagonal prism TM @Si12 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@Si12 were further studied in detail. The results show that almost all of the hexagonal TM@Si12 2D lattice exhibit a certain degree of magnetic ordering. These studies provide insights into the effective design of 2D spintronic materials.
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