Heptacoordinate carbon motif?

Yi Gao, Nan Shao, Rulong Zhou, Guiling Zhang, Xiao Cheng Zeng

Research output: Contribution to journalArticle

15 Citations (Scopus)

Abstract

A heptacoordinate carbon motif [CTi 7 2+] is predicted to be a highly stable structure (with D 5h point group symmetry) based on ab initio computation. This motif possesses a sizable HOMO-LUMO gap along with the lowest vibrational frequency greater than 95 cm -1. An investigation of the motif-containing neutral species [CTi 7 2+][BH 4 -] 2 further confirms the chemical stability of the heptacoordinate carbon motif. In view of its structural stability, a quasi-one-dimensional (quasi-1D) nanowire [CTi 7] n[C 16H 8] n is built from the carbon motifs. This organometallic nanowire is predicted to be metallic based on density functional theory computation.

Original languageEnglish (US)
Pages (from-to)2264-2268
Number of pages5
JournalJournal of Physical Chemistry Letters
Volume3
Issue number16
DOIs
StatePublished - Aug 16 2012

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Carbon
Nanowires
carbon
nanowires
Point groups
Chemical stability
Crystal symmetry
structural stability
Vibrational spectra
Organometallics
Density functional theory
density functional theory
symmetry

ASJC Scopus subject areas

  • Materials Science(all)
  • Physical and Theoretical Chemistry

Cite this

Heptacoordinate carbon motif? / Gao, Yi; Shao, Nan; Zhou, Rulong; Zhang, Guiling; Zeng, Xiao Cheng.

In: Journal of Physical Chemistry Letters, Vol. 3, No. 16, 16.08.2012, p. 2264-2268.

Research output: Contribution to journalArticle

Gao, Y, Shao, N, Zhou, R, Zhang, G & Zeng, XC 2012, 'Heptacoordinate carbon motif?', Journal of Physical Chemistry Letters, vol. 3, no. 16, pp. 2264-2268. https://doi.org/10.1021/jz300859t
Gao, Yi ; Shao, Nan ; Zhou, Rulong ; Zhang, Guiling ; Zeng, Xiao Cheng. / Heptacoordinate carbon motif?. In: Journal of Physical Chemistry Letters. 2012 ; Vol. 3, No. 16. pp. 2264-2268.
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