Abstract

The potential energy surfaces of the Si 4Li n (n = 1-7) systems have been explored in detail and the global minimum structures were identified. The stability and growth patterns of the title clusters is rationalized in terms of the phenomenological shell model in which the tetrahedral Si 4Li 4 cluster is a closed shell (20 valence electron) highly stable cluster. Given that the structures reported herein are global minima on their corresponding potential energy surfaces, we propose them as good candidates for experimental detection. © 2011 Elsevier B.V. All rights reserved.