Structure and electronic properties of lithium-silicon clusters

Abstract

This paper reports results of global searches of the most stable structures of silicon–lithium clusters for the series SinLi (n = 2–12) using parallel Genetic Algorithms (GA). For this study we have used our MGAC software directly coupled with DFT energy calculations (MGAC/CPMD). The paper reports the stable geometries, binding energies, HOMO–LUMO gap, and electronic properties at the PBE/6-311G(2d) level of theory. Global searches did not find any endohedral SinLi structures, which we find as local minima with energies much higher than most of the stable Si–Li clusters found by MGAC/CPMDGenetic.