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.
ASJC Scopus subject areas
- Materials Science(all)
- Physical and Theoretical Chemistry