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
相关论文
共 50 条
  • [31] Adsorption properties of N2O on (6,0), (7,0), (8,0), and Al-doped (6,0) zigzag single-walled carbon nanotubes: a density functional study
    Mohammad T. Baei
    Ali Reza Soltani
    Ali Varasteh Moradi
    Masoumeh Moghimi
    Monatshefte für Chemie - Chemical Monthly, 2011, 142 : 573 - 578
  • [32] Tight binding simulation study on zigzag single-walled carbon nanotubes
    Sharma, Deepa
    Jaggi, Neena
    Gupta, Vishu
    INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 2018, 32 (03):
  • [33] Incorporation of Single-Walled Carbon Nanotubes into Functional Sensor Applications
    Vichchulada, Pornnipa
    Lipscomb, L. David
    Zhang, Qinghui
    Lay, Marcus D.
    JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY, 2009, 9 (04) : 2189 - 2200
  • [34] Adsorption properties of SCN- on (6,0), (7,0), (8,0), and Al-doped (6,0) zigzag single-walled carbon nanotubes: a density functional study
    Baei, Mohammad T.
    Soltani, Ali Reza
    Torabi, Parviz
    Moradi, Ali Varasteh
    MONATSHEFTE FUR CHEMIE, 2011, 142 (10): : 979 - 984
  • [35] Theoretical Study of (CO) n=1, 2 Adsorption on the (6,0) Zigzag Single-walled Carbon Nanotube
    Baei, Mohammad T.
    FULLERENES NANOTUBES AND CARBON NANOSTRUCTURES, 2013, 21 (02) : 117 - 124
  • [36] Ab Initio Study of Semiconductor Atoms Impurities in Zigzag Edge (10,0) Carbon Nanotubes
    Muttaqien, Fahdzi
    Suprijadi
    5TH ASIAN PHYSICS SYMPOSIUM (APS 2012), 2015, 1656
  • [37] The Ge-doped (6,0) zigzag single-walled boron phosphide nanotubes: A computational study
    Baei, Mohammad T.
    Moghimi, Masoumeh
    Torabi, Parviz
    Moradi, Ali Varasteh
    COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2011, 972 (1-3) : 14 - 19
  • [38] Interactions of lead with carboxyl and hydroxyl-decorated(10,0) single-walled carbon nanotubes: First-principle calculations
    Bastos, M.
    Camps, I.
    APPLIED SURFACE SCIENCE, 2013, 285 : 198 - 204
  • [39] A Theoretical Study on the Effect of Intercalating Sulfur Atom and Doping Boron Atom on the Adsorption of Hydrogen Molecule on (10,0) Single-Walled Carbon Nanotubes
    Mousavipour, S. H.
    Chitsazi, R.
    JOURNAL OF THE IRANIAN CHEMICAL SOCIETY, 2010, 7 : S92 - S102
  • [40] Density Functional Theory Studies of Substitutionally Si-Doped Single-Walled Carbon Nanotubes
    Yuan, Nini
    Bai, Hongcun
    Wu, Yuhua
    Li, Jun
    Ji, Yongqiang
    ADVANCED MATERIALS AND ENGINEERING MATERIALS II, 2013, 683 : 150 - +
12345