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Silicon and metal nanotemplates: Size and species dependence of structural and electronic properties

Authors: G. K. Gueorguiev and J. M. Pacheco

Ref.: J. Chem. Phys. 119, 10313-10317 (2003)

Abstract: We utilize first-principles computer simulations to study the dependence on size (n) and species (M) of structural and electronic properties of clusters with stoichiometry M Si_n. We investigate a total of 168 clusters comprising from 1 to 14 silicon atoms together with one transition metal atom among 12 different elements. It is found that all elements exhibit a very similar size-dependence for the cohesive energy, in which clusters with n = 7, 12 appear as local maxima, with shapes which are found to be essentially independent of the transition metal atom. It is also found that the electronic properties of structurally equivalent clusters depend sensitively on the transition metal atom involved, providing the means to tailor specific properties when designing cluster assembled materials.

URL: scitation.aip.org