Stabilities and fragmentation energies of Si_<i>n</i>clusters (<i>n</i>= 2–33)

Abstract

The structures of Si(n) (n = 2-33) were confirmed by genetic algorithm (GA)/tight binding (TB) search and ab initio calculations at the B3LYP/6- 311++G(2d) and PW91/6-311++G(2d) level, respectively. The fragmentation energies, binding energies, second differences in energy, and highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO) gaps in the size range 2≤n≤33 were calculated and analyzed systematically. We extended the cluster size involved in the fragmentation analyses up to Si(33), and studied the multi-step fragmentations of Si(n). The calculated result is similar to the fragmentation behavior of small silicon clusters studied previously, showing that Si(6), Si(7), and Si(10) have relatively larger stabilities and appear more frequently in the fragmentation products of large silicon clusters, which is in good agreement with the experimental observations.