First-principles calculation on the conductance of a single 1,4-diisocyanatobenzene molecule with single-walled carbon nanotubes as the electrodes

2007 ◽  
Vol 126 (8) ◽  
pp. 084705 ◽  
Author(s):  
Zekan Qian ◽  
Shimin Hou ◽  
Jing Ning ◽  
Rui Li ◽  
Ziyong Shen ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
First Principles ◽  
Single Walled Carbon Nanotubes ◽  
First Principles Calculation ◽  
Single Walled Carbon ◽  
Walled Carbon Nanotubes

First-Principles Calculation of the Electronic Properties of Single-Walled Carbon Nanotubes under Torsions

2013 ◽  
Vol 1505 ◽  
Author(s):  
K. Mihara ◽  
K. Shintani
Keyword(s):  
Carbon Nanotubes ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Minimum Energy ◽  
Single Walled Carbon Nanotubes ◽  
First Principles Calculation ◽  
Single Walled Carbon ◽  
The Density Functional Theory ◽  
Walled Carbon Nanotubes

ABSTRACTThe structures and electronic properties of single-walled carbon nanotubes (SWNTs) under torsions are investigated using first-principles calculation based on the density functional theory. A SWNT of the chiral indices (5,0) is equilibrated under a torsion, and its equilibrium energy is obtained. It is revealed there is a structure having the minimum energy at a torsion of a specific angle of twist between 0 deg/Å and 1.88 deg/Å. Next, shear deformations corresponding to torsions imposed on the SWNTs of the chiral indices (5,0) and (5,1) are given to graphene sheets, and their energy band structures are calculated. It is concluded their band gaps decrease with the increase of the specific angle of twist.

scholarly journals Dissociative adsorption of O2 on negatively charged nitrogen-doped single-walled carbon nanotubes: first-principles calculations

RSC Advances ◽  
2016 ◽  
Vol 6 (87) ◽  
pp. 84155-84163 ◽  
Author(s):  
Divya Srivastava ◽  
Kari Laasonen
Keyword(s):  
Carbon Nanotubes ◽  
Dft Calculations ◽  
First Principles ◽  
Single Walled Carbon Nanotubes ◽  
Dissociative Adsorption ◽  
First Principles Calculations ◽  
Nitrogen Doped ◽  
Single Walled Carbon ◽  
Additional Charges ◽  
Walled Carbon Nanotubes

Spin unrestricted DFT calculations have been used to study the molecular and dissociative adsorption of O2 on achiral substitutional nitrogen-doped single-walled carbon nanotubes with and without additional charges.

BORON/PHOSPHORUS CO-DOPING IN ZIGZAG SINGLE-WALLED CARBON NANOTUBES: A FIRST-PRINCIPLES STUDY

2013 ◽  
Vol 27 (15) ◽  
pp. 1350114
Author(s):  
FUSHENG LUO ◽  
QINGYI SHAO ◽  
LIXIA ZHANG ◽  
JUAN ZHANG ◽  
ZHONGLIANG PAN
Keyword(s):  
Carbon Nanotubes ◽  
First Principles ◽  
Function Theory ◽  
Energy Gap ◽  
Single Walled Carbon Nanotubes ◽  
Band Structures ◽  
Single Walled Carbon ◽  
Co Doping ◽  
Walled Carbon Nanotubes ◽  
Formation Energies

By using the first-principles methods based on density function theory (DFT), the effects of boron(B)/phosphorus(P) pair co-doping on the electrical properties of zigzag single-walled carbon nanotubes (SWNTs) have been investigated. We calculated the formation energies and band structures of (6, 0) metallic and (8, 0) semiconducting SWNTs with different B/P co-doping sites and concentrations. The obtained formation energies suggest that the B/P co-doping configurations are energetically stable structures and the B and P tend to form a B–P bond. It shows that an energy gap is opened by B/P co-doping in (6, 0) metallic SWNTs and the metallic carbon nanotubes are converted into semiconductors. For the (8, 0) semiconducting SWNTs, B/P co-doping influences the band structure, but it does not change the attributes essentially and the SWNTs are still semiconducting. It was also found that the band structures depend on the doping concentration as well as the doping site of B/P pair.

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