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• W2113326432 abstract "We have performed unconstrained search for low-lying structures of medium-sized silicon clusters Si(31)-Si(40) and Si(45), by means of the minimum-hopping global optimization method coupled with a density-functional based tight-binding model of silicon. Subsequent geometric optimization by using density-functional theory with the PBE, BLYP, and B3LYP functionals was carried out to determine the relative stability of various candidate low-lying silicon clusters obtained from the unconstrained search. The low-lying characteristics of these clusters can be affirmed by comparing the binding energies per atom of these clusters with previously determined lowest-energy clusters(Si(n)) in the size range of 21</=n</=30. In view of the fact that there exist numerous low-lying endohedral fullerenelike isomers for each size in the range 30</=n</=40, we used the homologue carbon-fullerene cage to classify different families of isomers. This structural classification allows us to focus on generic features of various isomers and to group many apparently different isomers into a single family. In addition, we report a new family of low-lying clusters which have Y-shaped three-arm structures. Isomers in this handmade family can be energetically competitive as the endohedral fullerene isomers when the total energies are calculated with the BLYP or B3LYP functional." @default.
• W2113326432 created "2016-06-24" @default.
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• W2113326432 date "2006-04-27" @default.
• W2113326432 modified "2023-10-09" @default.
• W2113326432 title "Structures and relative stability of medium-sized silicon clusters. V. Low-lying endohedral fullerenelike clusters Si31–Si40 and Si45" @default.
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• W2113326432 doi "https://doi.org/10.1063/1.2191494" @default.
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