Theoretical Study of the Structure and Conductivity of Potassium Atom-Modified (6,0) Single-Wall Carbon Nanotube

被引：1
|
作者：
Ren, Rui-Peng [2 ]
Xi, Rui-Xin [2 ]
Pang, Xian-Yong [2 ]
Lv, Yong-Kang [1 ]
机构：
[1] Taiyuan Univ Technol, Key Lab Coal Sci & Technol, Minist Educ & Shanxi Prov, Taiyuan 030024, Peoples R China
[2] Taiyuan Univ Technol, Coll Chem & Chem Engn, Taiyuan 030024, Peoples R China
来源：
INTEGRATED FERROELECTRICS | 2011年 / 127卷
基金：
中国国家自然科学基金;
关键词：
Structure and conductivity; SWCNT; DOS; AUGMENTED-WAVE METHOD; MATERIALS SCIENCE; FIELD-EMISSION; ARRAYS;
D O I：
10.1080/10584587.2011.575721
中图分类号：
TM [电工技术]; TN [电子技术、通信技术];
学科分类号：
0808 ; 0809 ;
摘要：
The variations in the structure and conductivity of zigzag (6,0) single-wall carbon nanotube (SWCNT) due to the addition of different numbers of potassium (K) atoms were investigated with the aid of density function theory (DFT) calculation. The calculated results for the modification of the K atom for (6,0) SWCNT suggest that the most favorable sites for K atom-adsorption is the face site for (6,0) SWCNT. A comparison of conductivities based on the densities of states (DOS) analysis between pure and K atom modified (6,0) SWCNTs indicates that the conductivity of latter is more significantly enhanced compared to that of the pure ones. The calculations were performed based on the PAW method standard basis sets using the VASP package of program.
引用
收藏
页码：121 / 127
页数：7
相关论文
共 50 条
  • [21] Electrical conductivity of single-wall carbon nanotube films in strong electric field
    Seliuta, D. (dalius@pfi.lt), 1600, American Institute of Physics Inc. (113):
  • [22] A theoretical investigation of electronic and optical properties of (6,1) single-wall carbon nanotube (SWCNT)
    Rai, D. P.
    Singh, Y. T.
    Chettri, B.
    Houmad, M.
    Patra, P. K.
    CARBON LETTERS, 2021, 31 (03) : 441 - 448
  • [23] A theoretical investigation of electronic and optical properties of (6,1) single-wall carbon nanotube (SWCNT)
    D. P. Rai
    Y. T. Singh
    B. Chettri
    M. Houmad
    P. K. Patra
    Carbon Letters, 2021, 31 : 441 - 448
  • [24] DFT Study of the Interactions of Carbon Monoxide with Pd-Decorated (6,0) Single-Walled Carbon Nanotube
    Baei, Mohammad T.
    Sayyad-Alangi, S. Zahra
    FULLERENES NANOTUBES AND CARBON NANOSTRUCTURES, 2013, 21 (01) : 12 - 18
  • [25] Electric field effect on the zigzag (6,0) single-wall BC2N nanotube for use in nano-electronic circuits
    Baei, Mohammad T.
    Peyghan, Ali Ahmadi
    Moghimi, Masoumeh
    Hashemian, Saeede
    JOURNAL OF MOLECULAR MODELING, 2013, 19 (01) : 97 - 107
  • [26] Improved structure and properties of single-wall carbon nanotube spun fibers
    Vigolo, B
    Poulin, P
    Lucas, M
    Launois, P
    Bernier, P
    APPLIED PHYSICS LETTERS, 2002, 81 (07) : 1210 - 1212
  • [27] Electronic Structure of a Polybenzimidazole-Wrapped Single-Wall Carbon Nanotube
    Ghuman, Kulbir K.
    Fujigaya, Tsuyohiko
    JOURNAL OF PHYSICAL CHEMISTRY C, 2018, 122 (28): : 15979 - 15985
  • [28] Electric field effect on the zigzag (6,0) single-wall BC2N nanotube for use in nano-electronic circuits
    Mohammad T. Baei
    Ali Ahmadi Peyghan
    Masoumeh Moghimi
    Saeede Hashemian
    Journal of Molecular Modeling, 2013, 19 : 97 - 107
  • [29] Computational Method of Modelling a Polymer Matrix Modified Single-Wall Carbon Nanotube
    S. S. Kovtunov
    N. V. Turbin
    P. P. Klykov
    E. Yu. Toropylina
    Russian Engineering Research, 2025, 45 (2) : 171 - 175
  • [30] Enhancing the Electrical Conductivity and Strength of PET by Single-Wall Carbon Nanotube Film Coating
    Ding, Wu-Tong
    Jiao, Xin-Yu
    Zhao, Yi-Ming
    Sun, Xin-Yang
    Chen, Chao
    Wu, An-Ping
    Ding, Yu-Tian
    Hou, Peng-Xiang
    Liu, Chang
    ACS APPLIED MATERIALS & INTERFACES, 2023, 15 (31) : 37802 - 37809
12345