title: [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.
authors: †Laboratory of Physical Biology and Division of Interfacial Water, Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201800, China.|‡Department of Chemistry, University of Nebraska-Lincoln, Lincoln, Nebraska 68588, United States.
authors: Yi
authors: Y
authors: Gao
authors: §Brookhaven National Laboratory, Upton, New York 11973, United States.
authors: Nan
authors: N
authors: Shao
authors: ⊥School of Science and Engineering of Materials, Hefei University of Technology, Hefei, Anhui, China 230009.
authors: Rulong
authors: R
authors: Zhou
authors: #College of Chemical and Environmental Engineering, Harbin University of Science and Technology, Harbin, China 150080.
authors: Guiling
authors: G
authors: Zhang
authors: ‡Department of Chemistry, University of Nebraska-Lincoln, Lincoln, Nebraska 68588, United States.
authors: Xiao Cheng
authors: XC
authors: Zeng
keywords: Wade’s rule; ab initio calculations; hypercoordinate carbon; planar pentacoordinate carbon; quasi-1D nanowire