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• W2076393916 abstract "Abstract The structures and relative stability of pure Si n and AsSi n −1 ( n  = 2–15) clusters have been investigated at the B3LYP/6-31++G(3d) level of density functional theory. In general, the As doping does not lead to fundamental changes in the geometry of the studied clusters; the effects are localized. Relative stabilities of these clusters have been analyzed based on the variation of their averaged binding energies ( E b ), fragmentation energies ( E f ), second differences in energy (Δ 2 E ), and the highest occupied and the lowest unoccupied molecular orbital (HOMO–LUMO) gaps (Δ E ) with cluster size ( n ). The calculated values of E f , Δ 2 E , and Δ E shed light on the relatively high stability of clusters Si 12 and Si 14 in addition to the well-known magic numbers Si 6 and Si 10 . According to E b , Δ 2 E , and E f results both Si n and AsSi n −1 clusters with n  = 6, 10, 12, and 14 exhibit high stability when compared to their neighbors. This has been discussed in terms of their close-packed structures rather than electronic pairing effect. The analysis indicates that Δ E of AsSi n −1 clusters are significantly smaller than those of the corresponding Si n clusters, especially for n  > 4, which means that the metallic characters of AsSi n −1 clusters are enhanced by As doping." @default.
• W2076393916 created "2016-06-24" @default.
• W2076393916 creator A5010379229 @default.
• W2076393916 creator A5076907473 @default.
• W2076393916 date "2012-07-01" @default.
• W2076393916 modified "2023-09-27" @default.
• W2076393916 title "A DFT study on the structures and stabilities of As-doped Sin−1 (n=2–15) clusters" @default.
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• W2076393916 doi "https://doi.org/10.1016/j.comptc.2012.05.022" @default.
• W2076393916 hasPublicationYear "2012" @default.
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