[CTi 72+ ]: Heptacoordinate Carbon Motif?

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

doi:10.1021/jz300859t

[CTi ₇²⁺ ]: Heptacoordinate Carbon Motif?

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

Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review

21 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. © 2012 American Chemical Society.

Original language	English
Pages (from-to)	2264-2268
Journal	Journal of Physical Chemistry Letters
Volume	3
Issue number	16
DOIs	https://doi.org/10.1021/jz300859t
Publication status	Published - 16 Aug 2012
Externally published	Yes

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Publication details (e.g. title, author(s), publication statuses and dates) are captured on an “AS IS” and “AS AVAILABLE” basis at the time of record harvesting from the data source. Suggestions for further amendments or supplementary information can be sent to [email protected].

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@article{c2d8c3736d73408988967ddb23d9f9fd,

title = "[CTi 72+ ]: Heptacoordinate Carbon Motif?",

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. {\textcopyright} 2012 American Chemical Society.",

author = "Yi Gao and Nan Shao and Rulong Zhou and Guiling Zhang and Zeng, \{Xiao Cheng\}",

note = "Publication details (e.g. title, author(s), publication statuses and dates) are captured on an “AS IS” and “AS AVAILABLE” basis at the time of record harvesting from the data source. Suggestions for further amendments or supplementary information can be sent to [email protected].",

year = "2012",

month = aug,

day = "16",

doi = "10.1021/jz300859t",

language = "English",

volume = "3",

pages = "2264--2268",

journal = "Journal of Physical Chemistry Letters",

issn = "1948-7185",

publisher = "American Chemical Society",

number = "16",

}

TY - JOUR

T1 - [CTi 72+ ]

T2 - Heptacoordinate Carbon Motif?

AU - Gao, Yi

AU - Shao, Nan

AU - Zhou, Rulong

AU - Zhang, Guiling

AU - Zeng, Xiao Cheng

N1 - Publication details (e.g. title, author(s), publication statuses and dates) are captured on an “AS IS” and “AS AVAILABLE” basis at the time of record harvesting from the data source. Suggestions for further amendments or supplementary information can be sent to [email protected].

PY - 2012/8/16

Y1 - 2012/8/16

N2 - 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. © 2012 American Chemical Society.

AB - 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. © 2012 American Chemical Society.

UR - https://www.scopus.com/pages/publications/84865105446

UR - https://www.scopus.com/record/pubmetrics.uri?eid=2-s2.0-84865105446&origin=recordpage

U2 - 10.1021/jz300859t

DO - 10.1021/jz300859t

M3 - RGC 21 - Publication in refereed journal

SN - 1948-7185

VL - 3

SP - 2264

EP - 2268

JO - Journal of Physical Chemistry Letters

JF - Journal of Physical Chemistry Letters

IS - 16

ER -