Structural and electronic properties of nanostructured HAlO.
The results of a theoretical study of the nanostructured ternary compound HAlO are presented. We have considered isolated (HAlO)n clusters, the interactions between two such clusters, and two-dimensional layers of HAlO. In many of the calculations we used a parametrized 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 with n up to 26. The results for the isolated clusters are analyzed by means of similarity, stability, and shape parameters. Isolated structures with n up to 6 were also studied intensively with pure DFT methods.
Dong
Yi
Y
Department of Physical and Theoretical Chemistry, University of Saarland, Postfach 15 11 50, D-66041 Saarbrücken, Germany.
Burkhart
Markus
M
Veith
Michael
M
Springborg
Michael
M