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Optical absorption of metal-encapsulating Si cages from TDDFT

Authors: M.J.T. Oliveira, J. R. F. Sousa, P. V. C. Medeiros, G. K. Gueorguiev, F. Nogueira

Ref.: ETSF Workshop 2012 Coimbra, Portugal, October 2-5 (2012)

Abstract: Because of the widespread use of silicon and silicide based-materials in electronic devices, a class of clusters that are expected to be promising candidates for technological applications are metal-encapsulating Si cages. Some of these cages are very stable and it is possible to alter quite dramatically their electronic properties by just changing the chemical specie of the atoms inside the cages. For example, some of these cluster were predicted to form stable metallic nano-wires that could be used as interconnect in electronic devices. In this work we use Time-Dependent Density Functional Theory to study the optical absorption spectra of several metal-encapsulating Si cages MSi$_{n}$, with $n=10$ and $n=12$. The metal species "M" considered include representative transition-metals from different groups of the periodic table. The first results indicate that, although some of the features of the spectra depend strongly on the arrangement of the Si atoms, the metal atom plays an important role in determining the optical absorption.