[CTi72+]: Heptacoordinate Carbon Motif?

被引：20

作者：

Gao, Yi ^{[1
,2
,3
]}

Shao, Nan ^{[4
]}

Zhou, Rulong ^{[5
]}

Zhang, Guiling ^{[6
]}

Zeng, Xiao Cheng ^{[3
]}

机构：

[1] Chinese Acad Sci, Shanghai Inst Appl Phys, Phys Biol Lab, Shanghai 201800, Peoples R China

[2] Chinese Acad Sci, Shanghai Inst Appl Phys, Div Interfacial Water, Shanghai 201800, Peoples R China

[3] Univ Nebraska Lincoln, Dept Chem, Lincoln, NE 68588 USA

[4] Brookhaven Natl Lab, Upton, NY 11973 USA

[5] Hefei Univ Technol, Sch Sci & Engn Mat, Hefei 230009, Anhui, Peoples R China

[6] Harbin Univ Sci & Technol, Coll Chem & Environm Engn, Harbin 150080, Peoples R China

来源：

JOURNAL OF PHYSICAL CHEMISTRY LETTERS | 2012年 / 3卷 / 16期

关键词：

PLANAR HEXACOORDINATE CARBON; COORDINATION-NUMBER; DENSITY FUNCTIONALS; MOLECULAR-STRUCTURE; APPROXIMATION; STABILIZATION; CHEMISTRY; CLUSTERS; TI8C12; ATOM;

D O I：

10.1021/jz300859t

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A heptacoordinate carbon motif [CTi72+] 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 [CTi72+][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)[Ci(6)H(8)](n) is built from the carbon motifs. This organometallic nanowire is predicted to be metallic based on density functional theory computation.

引用

页码：2264 / 2268

页数：5

共 46 条

[1]

[Anonymous], IZV AKAD NAUK K

[2]

[Anonymous], DOKL BULG AKAD NAUK

[3]

[Anonymous], ATOM ION SIZE COMES

[4]

[Anonymous], 1969, ADV CHEM PHYS

[5]

[Anonymous], HYDROCARBON CHEM

[6]

[Anonymous], CHEM BONDING MOL GEO

[7] Carbon avoids hypercoordination in CB6-, CB62-, and C2B5- planar carbon-boron clusters [J].

Averkiev, Boris B. ;

Zubarev, Dmitry Yu. ;

Wang, Lei-Ming ;

Huang, Wei ;

Wang, Lai-Sheng ;

Boldyrev, Alexander I. .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2008, 130 (29) :9248-+

[8] Structural evolution of anionic silicon clusters SiN (20 ≤ n ≤ 45) [J].

Bai, J ;

Cui, LF ;

Wang, JL ;

Yoo, SH ;

Li, X ;

Jellinek, J ;

Koehler, C ;

Frauenheim, T ;

Wang, LS ;

Zeng, XC .

JOURNAL OF PHYSICAL CHEMISTRY A, 2006, 110 (03) :908-912

[9] DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR [J].

BECKE, AD .

PHYSICAL REVIEW A, 1988, 38 (06) :3098-3100

[10] Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections [J].

Chai, Jeng-Da ;

Head-Gordon, Martin .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2008, 10 (44) :6615-6620

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