Structural evolution of anionic silicon clusters Si N (20 ≤ N ≤ 45)

Jaeil Bai, Li Feng Cui, Jinlan Wang, Soohaeng Yoo, Xi Li, Julius Jellinek, Christof Koehler, Thomas Frauenheim, Lai Sheng Wang, Xiao C Zeng

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Abstract

Results of a combined photoelectron spectroscopy and first-principles density-functional study of Si N - clusters in the size range 20 ≤ N ≤ 45 are reported and discussed. Evidence for a prolate-to-near-spherical shape transition at N = 27 is presented. It is shown that the tricapped-trigonal-prism (TTP) structural motif Si 9 found in most low-lying clusters Si N -, 9 ≤ N ≤ 19, is replaced or augmented by a series of structural motifs consisting of a bulklike "adamantane" fragment plus a magic-number cluster (Si 6, Si 7, Si 10) or TTP Si 9 in low-lying prolate clusters Si N -, N ≥ 20. For 28 ≤ N ≤ 45, almost all low-lying near-spherical clusters Si N - adopt "stuffed-cage"-like structures where the cages are homologous to carbon fullerenes in the sense that they are composed of only five- and six-membered rings. However the arrangement of the "stuffing" atoms is not yet diamondlike.

Original languageEnglish (US)
Pages (from-to)908-912
Number of pages5
JournalJournal of Physical Chemistry A
Volume110
Issue number3
DOIs
StatePublished - Feb 26 2006

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Phosmet
Silicon
Prisms
Adamantane
Fullerenes
silicon
Photoelectron spectroscopy
Carbon
prisms
Atoms
fullerenes
fragments
photoelectron spectroscopy
carbon
rings
atoms

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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Structural evolution of anionic silicon clusters Si N (20 ≤ N ≤ 45). / Bai, Jaeil; Cui, Li Feng; Wang, Jinlan; Yoo, Soohaeng; Li, Xi; Jellinek, Julius; Koehler, Christof; Frauenheim, Thomas; Wang, Lai Sheng; Zeng, Xiao C.

In: Journal of Physical Chemistry A, Vol. 110, No. 3, 26.02.2006, p. 908-912.

Research output: Contribution to journalArticle

Bai, J, Cui, LF, Wang, J, Yoo, S, Li, X, Jellinek, J, Koehler, C, Frauenheim, T, Wang, LS & Zeng, XC 2006, 'Structural evolution of anionic silicon clusters Si N (20 ≤ N ≤ 45)', Journal of Physical Chemistry A, vol. 110, no. 3, pp. 908-912. https://doi.org/10.1021/jp055874s
Bai, Jaeil ; Cui, Li Feng ; Wang, Jinlan ; Yoo, Soohaeng ; Li, Xi ; Jellinek, Julius ; Koehler, Christof ; Frauenheim, Thomas ; Wang, Lai Sheng ; Zeng, Xiao C. / Structural evolution of anionic silicon clusters Si N (20 ≤ N ≤ 45). In: Journal of Physical Chemistry A. 2006 ; Vol. 110, No. 3. pp. 908-912.
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N2 - Results of a combined photoelectron spectroscopy and first-principles density-functional study of Si N - clusters in the size range 20 ≤ N ≤ 45 are reported and discussed. Evidence for a prolate-to-near-spherical shape transition at N = 27 is presented. It is shown that the tricapped-trigonal-prism (TTP) structural motif Si 9 found in most low-lying clusters Si N -, 9 ≤ N ≤ 19, is replaced or augmented by a series of structural motifs consisting of a bulklike "adamantane" fragment plus a magic-number cluster (Si 6, Si 7, Si 10) or TTP Si 9 in low-lying prolate clusters Si N -, N ≥ 20. For 28 ≤ N ≤ 45, almost all low-lying near-spherical clusters Si N - adopt "stuffed-cage"-like structures where the cages are homologous to carbon fullerenes in the sense that they are composed of only five- and six-membered rings. However the arrangement of the "stuffing" atoms is not yet diamondlike.

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