Semiempirical studies of the electronic structure of aluminophosphide and Haeckelite boronitride nanotubes

被引：0
|
作者：
Lebedev, N. G. [1 ]
机构：
[1] Volgograd State Univ, Volgograd 400062, Russia
来源：
RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY B | 2010年 / 4卷 / 01期
基金：
俄罗斯基础研究基金会;
关键词：
PARAMETERS; PLANAR;
D O I：
10.1134/S1990793110010215
中图分类号：
O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];
学科分类号：
070203 ; 070304 ; 081704 ; 1406 ;
摘要：
The paper presents the results of semiempirical quantum-chemical calculations of the electron energy characteristics of Haeckelite boronitride nanotubes (n, n)-BN468 (n = 3, ..., 14), (n, n)-BN48 (n = 3, ..., 11), and (n, n)-BN57 (n = 4, 5, 6). The nanotubes were found to be dielectrics with forbidden band widths from 5.5 to 8 eV. The forbidden band energy of the nanotubes increased as their diameter grew. The influence of substitution defects on the physical properties of Haeckelite boronitride nanotubes was studied for the example of the carbon atom.
引用
收藏
页码：143 / 150
页数：8
相关论文
共 50 条
  • [21] Density functional study of the single-walled Haeckelite AlN nanotubes in square-octagon structure
    Lin, Xiang
    Mao, Zhuo
    Jian, Xiaodong
    Dong, Shengjie
    Wu, Ping
    PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 2023, 151
  • [22] Optical properties of carbon nanotubes with Haeckelite structure under a transverse electric field: Density functional theory
    Talla, Jamal A.
    Nairat, Mazen
    Khazaeleh, Khaled
    Ghozlan, Abdelrahman A.
    Salman, Saed A.
    COMPUTATIONAL CONDENSED MATTER, 2018, 16
  • [23] NMR studies and semiempirical calculations on the structure of glycoamidines
    Avalos, M
    Babiano, R
    Cintas, P
    Duran, CJ
    Jimenez, JL
    Palacios, JC
    TETRAHEDRON, 1996, 52 (27) : 9263 - 9274
  • [24] NMR studies and semiempirical calculations on the structure of glycoamidines
    Tetrahedron, 27 (9263):
  • [25] SEMIEMPIRICAL STUDIES ON THE STRUCTURE AND BONDING OF FLUOROSULFURANES AND AMINOFLUOROSULFURANES
    SMITH, DA
    JOURNAL OF FLUORINE CHEMISTRY, 1990, 50 (03) : 427 - 432
  • [26] Calculation of the electronic structure of proteins using semiempirical methods.
    Stewart, JJP
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1998, 215 : U207 - U207
  • [27] A semiempirical study on the electronic structure of 10-deacetylbaccatin-III
    Braga, SF
    Galvao, DS
    JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 2002, 21 (01): : 57 - 70
  • [28] SEMIEMPIRICAL CALCULATIONS ON LUMIFLAVIN REGARDING ELECTRONIC-STRUCTURE AND SPECTRA
    GRABE, B
    ACTA CHEMICA SCANDINAVICA SERIES A-PHYSICAL AND INORGANIC CHEMISTRY, 1974, A 28 (04): : 363 - 374
  • [29] A semiempirical MO study of tautomerism and the electronic structure of barbituric acid
    Rita Kakkar
    Vandana Katoch
    Proceedings of the Indian Academy of Sciences - Chemical Sciences, 1998, 110 (6) : 535 - 543
  • [30] A semiempirical MO study of tautomerism and the electronic structure of barbituric acid
    Kakkar, R
    Katoch, V
    PROCEEDINGS OF THE INDIAN ACADEMY OF SCIENCES-CHEMICAL SCIENCES, 1998, 110 (06): : 535 - 543
12345