Unraveling the shape transformation in silicon clusters

Koblar A. Jackson; Mihai Horoi; Indira Chaudhuri; Thomas Frauenheim; Alexandre A. Shvartsburg

doi:10.1103/PhysRevLett.93.013401

Unraveling the shape transformation in silicon clusters

Koblar A. Jackson, Mihai Horoi, Indira Chaudhuri, Thomas Frauenheim, Alexandre A. Shvartsburg

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150 Scopus citations

Abstract

The shape transition in silicon clusters up to 27 atoms was investigated. The geometry through extensive, unbiased searches of the energy surfaces was obtained and tested them through direct, quantitative comparisons with all available experimental data. Some compact structures include tricapped trigonal prism (TTP) units that were believed to appear in the prolate species only. The results prove that the packing of midsize clusters was thermodynamically controlled and open the door to understanding the evolution of semiconductor nanosystems towards the bulk.

Original language	English
Article number	013401
Pages (from-to)	013401-1-013401-4
Journal	Physical Review Letters
Volume	93
Issue number	1
DOIs	https://doi.org/10.1103/PhysRevLett.93.013401
State	Published - Jul 2 2004

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10.1103/PhysRevLett.93.013401

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abstract = "The shape transition in silicon clusters up to 27 atoms was investigated. The geometry through extensive, unbiased searches of the energy surfaces was obtained and tested them through direct, quantitative comparisons with all available experimental data. Some compact structures include tricapped trigonal prism (TTP) units that were believed to appear in the prolate species only. The results prove that the packing of midsize clusters was thermodynamically controlled and open the door to understanding the evolution of semiconductor nanosystems towards the bulk.",

author = "Jackson, {Koblar A.} and Mihai Horoi and Indira Chaudhuri and Thomas Frauenheim and Shvartsburg, {Alexandre A.}",

note = "Funding Information: We thank R. D. Smith and K. Tang for their support of IMS work at PNNL, D. Polovina, K. Chu, J. Boike, and ?>J. Barra for computational assistance, and R. R. Hudgins and M. F. Jarrold for providing published IMS data. The support of NSF Grants No. DMR-RUI 99772333 and No. PHY-0244453 and DoE Grant No. DE-FG02-03ER15489 is acknowledged.",

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N1 - Funding Information: We thank R. D. Smith and K. Tang for their support of IMS work at PNNL, D. Polovina, K. Chu, J. Boike, and ?>J. Barra for computational assistance, and R. R. Hudgins and M. F. Jarrold for providing published IMS data. The support of NSF Grants No. DMR-RUI 99772333 and No. PHY-0244453 and DoE Grant No. DE-FG02-03ER15489 is acknowledged.

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N2 - The shape transition in silicon clusters up to 27 atoms was investigated. The geometry through extensive, unbiased searches of the energy surfaces was obtained and tested them through direct, quantitative comparisons with all available experimental data. Some compact structures include tricapped trigonal prism (TTP) units that were believed to appear in the prolate species only. The results prove that the packing of midsize clusters was thermodynamically controlled and open the door to understanding the evolution of semiconductor nanosystems towards the bulk.

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Unraveling the shape transformation in silicon clusters

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