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.

First-Principles Study of Lithium Absorption in Boron- or Silicon-Doped Single-Walled Carbon Nanotubes

2009 ◽  
Vol 79-82 ◽  
pp. 613-616
Author(s):  
Ya Wen Wang ◽  
Shou Gang Chen ◽  
Lan Li ◽  
Yan Sheng Yin
Keyword(s):  
Carbon Nanotubes ◽  
First Principles ◽  
Density Functional ◽  
Single Walled Carbon Nanotubes ◽  
Silicon Doping ◽  
Single Walled Carbon ◽  
Si Doping ◽  
B Doping ◽  
Silicon Doped ◽  
Walled Carbon Nanotubes

The lithium absorption energies and electronic structures of boron- or silicon-doped single-walled carbon nanotubes (SWCNT) were investigated using first-principles calculations based on the density-functional theory. As B and Si doping carbon nanotubes, the lithium atom adsorption energies decrease. The effects of B and Si doping are different on the lithium atomic adsorption. B-doping forms an electron-deficient structure in SWCNT. While the Si-doping forms a highly reactive center. The calculations suggest that boron- and silicon-doping in SWCNT will improve Li absorption performance.

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