CTi7(2+)]: Heptacoordinate Carbon Motif?

Abstract

A heptacoordinate carbon motif [CTi7(2+)] is predicted to be a highly stable structure (with D5h 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 [CTi7(2+)][BH4(-)]2 further confirms the chemical stability of the heptacoordinate carbon motif. In view of its structural stability, a quasi-one-dimensional (quasi-1D) nanowire [CTi7]n[C16H8]n is built from the carbon motifs. This organometallic nanowire is predicted to be metallic based on density functional theory computation.