First‐principle simulations on silicon-doped armchair single‐walled carbon nanotubes of various diameters

2014 ◽  
Vol 64 ◽  
pp. 195-203 ◽  
Author(s):  
Nini Yuan ◽  
Hongcun Bai ◽  
Yujia Ma ◽  
Yongqiang Ji
Keyword(s):  
Carbon Nanotubes ◽  
Single Walled Carbon Nanotubes ◽  
First Principle ◽  
Single Walled Carbon ◽  
Silicon Doped ◽  
Walled Carbon Nanotubes

Functionalization of silicon-doped single walled carbon nanotubes at the doping site: An ab initio study

2006 ◽  
Vol 358 (2) ◽  
pp. 166-170 ◽  
Author(s):  
Chen Song ◽  
Yueyuan Xia ◽  
Mingwen Zhao ◽  
Xiangdong Liu ◽  
Feng Li ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
Ab Initio ◽  
Single Walled Carbon Nanotubes ◽  
Ab Initio Study ◽  
Single Walled Carbon ◽  
Silicon Doped ◽  
Walled Carbon Nanotubes

First-Principle Study of Iodine-Doped Single-Walled Carbon Nanotubes

2013 ◽  
Vol 8 (1) ◽  
pp. 124-127 ◽  
Author(s):  
I. V. Vorobyev ◽  
D. V. Rybkovskiy ◽  
A. V. Osadchy ◽  
E. D. Obraztsova
Keyword(s):  
Carbon Nanotubes ◽  
Single Walled Carbon Nanotubes ◽  
First Principle ◽  
Single Walled Carbon ◽  
Walled Carbon Nanotubes

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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