Abstract
The structures of Sin (n = 2–33) wereconfirmed by genetic algorithm (GA)/tight binding (TB) search and ab initio calculations at the B3LYP/6-311++G(2d) andPW91/6-311++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 range2≤n≤33 werecalculated and analyzed systematically. We extended the cluster size involved in the fragmentation analysesup to Si33, and studied the multi-step fragmentations ofSin. Thecalculated result is similar to the fragmentation behavior of small silicon clusters studied previously, showingthat Si6, Si7,and Si10 have relatively larger stabilities and appear more frequently in the fragmentation productsof large silicon clusters, which is in good agreement with the experimental observations.
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