Prediction of structures and related properties of silicon clusters

Issue title: Silicon Clusters

Guest editors: G. Maroulisx and A. Zdetsisy

Article type: Research Article

Authors: Ferraro, Marta B.

Affiliations: Departamento de Física “Juan José Giambiagi”, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pabellón I, Buenos Aires, Argentina. E-mail: [email protected] | [x] Department of Chemistry, University of Patras, Greece | [y] Department of Physics, University of Patras, Greece

Abstract: Silicon is one of the most important semi conducting materials employed in microelectronic technologies. This chapter is dedicated to review the enormous effort made during the last years to develop confident methods to determinate the geometries and related properties of silicon clusters. Searching employing full global optimization of the energy surface, using techniques like Molecular Dynamics (MD), algorithms, and local optimization of structures built onto generic structural motifs are reported. Hybrid methodologies combining tight-binding (TB) with global optimization methods also contribute to the state of the art in the prediction of the structures, and calculation of properties of silicon clusters, based on all-electron DFT methods are also included.

DOI: 10.3233/JCM-2007-73-403

Journal: Journal of Computational Methods in Sciences and Engineering, vol. 7, no. 3-4, pp. 195-217, 2007