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

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review

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Author(s)

  • Jaeil Bai
  • Li-Feng Cui
  • Jinlan Wang
  • Soohaeng Yoo
  • Xi Li
  • Julius Jellinek
  • Christof Koehler
  • Thomas Frauenheim
  • Lai-Sheng Wang

Detail(s)

Original languageEnglish
Pages (from-to)908-912
Journal / PublicationJournal of Physical Chemistry A
Volume110
Issue number3
Publication statusPublished - 26 Feb 2006
Externally publishedYes

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. © 2006 American Chemical Society.

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Citation Format(s)

Structural evolution of anionic silicon clusters Si N (20 ≤ N ≤ 45). / Bai, Jaeil; Cui, Li-Feng; Wang, Jinlan et al.

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

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review