Magic Clusters in SixMg3 (x=1-10) Series: Potential Building Motifs for Inorganic Nanomaterials

Authors: Debesh Ranjan Roy

Abstract: A detail investigation on the stability and electronic properties for a series of bimetallic (semiconductor-alkaline earth) clusters, viz., SixMg3 (x=1-10) is performed in search for the exceptional or unusual stable motifs. A standard generalized gradient approximation (GGA) exchange-correlation functional, as proposed by Perdew, Burke and Ernzerhof (PBE) is employed for this purpose under the density functional formalism. The magic stability of the concerned clusters is explained using the jellium and aromaticity models. It is evident from the present study that the magic stability of Si7Mg3 cluster arises due to the jellium shell closure whereas the same for Si4Mg3 originates from the σ dominated aromaticity over its π counterpart.

Direct link: http://www.scientific.net/JNanoR.24.77