Structural and Electronic Properties of Nanostructured HAlO and AlO

摘要

The results of theoretical studies of nanostructured HAlO and AlO are presented. We have considered isolated clusters, the interactions between two clusters, and two-dimensional layers. In most of the calculations we used a parameterized density-functional tight-binding method in the calculation of the electronic properties for a given structure, combined with two different unbiased approaches, i.e., an 'Aufbau' and a genetic-algorithm method, for optimizing the structure for clusters. The results for the isolated clusters are analyzed by means of similarity, stability, and shape parameters. Smaller structures were also studied with parameter-free DFT methods.