Density functional study of super cell N-doped (10,0) zigzag single-walled carbon nanotubes as CO sensor

被引：35
|
作者：
Hamadanian, Masood [1 ,2 ]
Khoshnevisan, Bahram [3 ]
Fotooh, Forough Kalantari [2 ]
机构：
[1] Univ Kashan, Inst Nano Sci & Nano Technol, Kashan, Iran
[2] Univ Kashan, Fac Chem, Dept Phys Chem, Kashan, Iran
[3] Univ Kashan, Fac Sci, Dept Phys, Kashan, Iran
来源：
STRUCTURAL CHEMISTRY | 2011年 / 22卷 / 06期
关键词：
Single-walled carbon nanotube; N-doped SWCNT; CO sensor gas; Electronic properties; Density functional theory; ELECTRONIC-PROPERTIES; HYDROGEN-ATOMS; AB-INITIO; GAS; BORON; NO2; ADSORPTION;
D O I：
10.1007/s11224-011-9814-z
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
N-doped SWCNT with different concentration of doped nitrogen atoms were investigated through density functional theory (DFT) calculations for detecting CO molecule. The CO molecule was adsorbed to different sites of the modified nanotubes and their geometric structures and electronic properties were investigated after full optimization. A significant change can be observed in adsorption energies and electronic properties of N-doped SWCNT after CO adsorption. By increasing the number of nitrogen atoms in each unit cell, these properties change more obviously. So these modified nanotubes can be used as CO sensors.
引用
收藏
页码：1205 / 1211
页数：7
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