The Structural and Electronic Properties of Tin-Based Heteroatom Clusters Studied by the Density Functional Theory

摘要

The focus of this study is on compound clusters and, due to the existence of many phases with different structural properties, tin-based materials have been chosen as the reference case. The clusters considered below are of two types: in the first case the clusters have the skeleton of the pure tin clusters and are doped with oxygen and aluminum atoms with composition Sn x Y y with Y = Al, O, x = 1, 10 and y = 1, 2. In the second case the clusters have a rutile lattice with a columnar or a spherical shape and a size up to 80 atoms and are doped with a number of aluminum atoms up to 20. The calculations are based on the Density Functional Theory (DFT) and the results describe the cluster structure, its binding energy and the density of states (DOS). The general indication of the calculations is that the additive coordinates outside, rather than inside, the pristine skeleton with the formation of hybrid bonds with properties similar to the ones of the host atoms. Also conspicuous effects of hybridization are observed in the electronic structure and, due to these effects, the binding energy may decrease with respect to the one in the undoped clusters.