B/N pair and Si doped ultra-small-diameter single-walled carbon nanotubes: a density functional theory study

2014 ◽  
Vol 89 (11) ◽  
pp. 115807 ◽  
Author(s):  
Gang Huang ◽  
Yue Wang ◽  
QingYi Shao
Keyword(s):  
Carbon Nanotubes ◽  
Density Functional Theory ◽  
Density Functional ◽  
Small Diameter ◽  
Single Walled Carbon Nanotubes ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Single Walled Carbon ◽  
Si Doped ◽  
Walled Carbon Nanotubes

Density Functional Theory Studies of Substitutionally Si-Doped Single-Walled Carbon Nanotubes

2013 ◽  
Vol 683 ◽  
pp. 150-153
Author(s):  
Ni Ni Yuan ◽  
Hong Cun Bai ◽  
Yu Hua Wu ◽  
Jun Li ◽  
Yong Qiang Ji
Keyword(s):  
Carbon Nanotubes ◽  
Density Functional Theory ◽  
Density Functional ◽  
Single Walled Carbon Nanotubes ◽  
Hybrid Nanostructures ◽  
Functional Theory ◽  
Single Walled Carbon ◽  
Quantum Chemistry Calculations ◽  
Si Doped ◽  
Walled Carbon Nanotubes

The hybrid nanostructures made of single-walled carbon nanotubes substitutionally doped with silicon atoms were investigated by quantum chemistry calculations based on density functional theory in this paper. The zigzag (12, 0) tube was considered to construct the Si-doped tubes. The geometrical structures, relative stabilities and electronic properties of the doped tubes were studied in details and compared with those of the pristine nanotubes. It is found that the Si-doped nanotubes exhibit lower thermodynamic stability than those of the undoped tubes from viewpoint of cohesive energy. The energy levels of the frontier orbitals vary very little when the silicon atom is introduced into the nanotubes. However, most doped tubes present larger Eg than those of the pristine ones.

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