Atomic vacancy defects in the electronic properties of semi-metallic carbon nanotubes

2011 ◽  
Vol 109 (8) ◽  
pp. 083716 ◽  
Author(s):  
Hui Zeng ◽  
Jun Zhao ◽  
Huifang Hu ◽  
Jean-Pierre Leburton
Keyword(s):  
Carbon Nanotubes ◽  
Electronic Properties ◽  
Vacancy Defects ◽  
Atomic Vacancy

Finite phenine nanotubes with periodic vacancy defects

Science ◽  
2019 ◽  
Vol 363 (6423) ◽  
pp. 151-155 ◽  
Author(s):  
Zhe Sun ◽  
Koki Ikemoto ◽  
Toshiya M. Fukunaga ◽  
Takashi Koretsune ◽  
Ryotaro Arita ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Carbon Nanotubes ◽  
Electronic Properties ◽  
Bond Formation ◽  
Graphitic Carbon ◽  
Synthesis And Characterization ◽  
Average Yield ◽  
Vacancy Defects ◽  
Carbon Compounds

Discrete graphitic carbon compounds serve as tunable models for the properties of extended macromolecular structures such as nanotubes. Here, we report synthesis and characterization of a cylindrical C304H264molecule composed of 40 benzene (phenine) units mutually bonded at the 1, 3, and 5 positions. The concise nine-step synthesis featuring successive borylations and couplings proceeded with an average yield for each benzene-benzene bond formation of 91%. The molecular structure of the nanometer-sized cylinder with periodic vacancy defects was confirmed spectroscopically and crystallographically. The nanoporous nature of the compound further enabled inclusion of multiple fullerene guests. Computations suggest that fusing many such cylinders could produce carbon nanotubes with electronic properties modulated by the periodic vacancy defects.

[2+1] Additions of (n,0)(n=6−10) single-walled carbon nanotubes with di-vacancies based on defect curvature: A first-principles study

2019 ◽  
Vol 18 (01) ◽  
pp. 1950004
Author(s):  
Lei Li ◽  
Hongwei Fan ◽  
Hezhuan Wei ◽  
Shengli An ◽  
Guixiao Jia
Keyword(s):  
Carbon Nanotubes ◽  
Single Walled Carbon Nanotubes ◽  
Binding Energies ◽  
Vacancy Defects ◽  
Single Walled Carbon ◽  
Highest Occupied Molecular Orbital ◽  
Defect Area ◽  
Structure Formula ◽  
Atomic Vacancy ◽  
Walled Carbon Nanotubes

Binding energies ([Formula: see text], geometric and electronic structures for [[Formula: see text]](O/[[Formula: see text]]) additions of O atom on ([Formula: see text])([Formula: see text] − 10) single-walled carbon nanotubes with di-vacancies are studied using a GGA-PBE method, and defect curvature ([Formula: see text]) is used to predict reactivities of different C—C bonds at defect area. Calculated results show that the C—C bonds can be divided into two types: broken C—C bonds corresponding to adducts with a C—O—C configuration structure and unbroken C—C bonds corresponding to adducts with a closed-3MR structure. [Formula: see text] of O/[[Formula: see text]] additions for the adduct with the C—O—C configuration structure monotonously increases with the increase of [Formula: see text] in any ([Formula: see text],0)([Formula: see text]) tube and decreases with the increase of [Formula: see text] in ([Formula: see text],0)([Formula: see text], 7, 10) tubes. Besides the fact that [Formula: see text] value is mainly determined by the defect curvature, it is also affected by band gaps, bonding characteristic of C—C bonds in the highest occupied molecular orbital (HOMO) and geometric structures. The study would provide a theoretical basis for surface modifications of carbon nanotubes with atomic vacancy defects.

Effect of impurity on electronic properties of carbon nanotubes

2008 ◽  
Vol 5 (4) ◽  
pp. 641-645 ◽  
Author(s):  
S. Jalili ◽  
M. Jafari ◽  
J. Habibian
Keyword(s):  
Carbon Nanotubes ◽  
Electronic Properties
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