Stabilities and fragmentation energies of Si-n clusters (n=2-33)

TitleStabilities and fragmentation energies of Si-n clusters (n=2-33)
Publication TypeJournal Article
Year of Publication2009
AuthorsQin W, Lu WC, Zhao LZ, Zang QJ, Wang CZ, Ho KM
Journal TitleJournal of Physics-Condensed Matter
Date Published11/11
ISBN Number0953-8984
Accession NumberISI:000271090200013
Keywordsge, germanium clusters, growth-patterns, ion mobility measurements, ionization-potentials, molecular-orbital calculations, semiconductor clusters, simple metal-clusters, small silicon clusters, transition

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.

URL<Go to ISI>://000271090200013