Heptacoordinate carbon motif?

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

Research output: Contribution to journalArticle

15 Scopus citations

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
Publication statusPublished - Aug 16 2012

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ASJC Scopus subject areas

  • Materials Science(all)
  • Physical and Theoretical Chemistry

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