Quantum-chemical simulations of free and bound hole polarons in corundum crystal

被引：12
|
作者：
Zhukovskii, YF
Kotomin, EA
Nieminen, RM
Stashans, A
机构：
[1] HELSINKI UNIV TECHNOL, PHYS LAB, FIN-02150 ESPOO, FINLAND
[2] UNIV UPPSALA, DEPT QUANTUM CHEM, S-75120 UPPSALA, SWEDEN
来源：
COMPUTATIONAL MATERIALS SCIENCE | 1997年 / 7卷 / 03期
关键词：
D O I：
10.1016/S0927-0256(96)00090-0
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
The semi-empirical method of the so-called intermediate neglect of differential overlap (INDO) has been applied to the calculations of the hole small-radius polarons in corundum crystals, Results for optimized atomic and electronic structure using two different approaches (the molecular cluster and periodic, supercell model) are critically compared. It is shown that the main results are similar in both cases.
引用
收藏
页码：285 / 294
页数：10
相关论文
共 50 条
  • [21] Behavior of molecular hydrogen on the platinum crystal surface: Quantum-chemical modeling
    Zyubin, A. S.
    Zyubina, T. S.
    Dobrovol'skii, Yu A.
    Volokhov, V. M.
    RUSSIAN JOURNAL OF INORGANIC CHEMISTRY, 2012, 57 (11) : 1460 - 1469
  • [22] IRMPD spectroscopy and quantum-chemical simulations of the reaction products of cisplatin with the dipeptide CysGly
    Corinti, Davide
    Paciotti, Roberto
    Coletti, Cecilia
    Re, Nazzareno
    Chiavarino, Barbara
    Frison, Gilles
    Crestoni, Maria Elisa
    Fornarini, Simonetta
    JOURNAL OF INORGANIC BIOCHEMISTRY, 2023, 247
  • [23] Crystal structure and quantum-chemical calculations of a trimethylaluminium-THF adduct
    Brieger, Lukas
    Hermann, Andreas
    Unkelbach, Christian
    Strohmann, Carsten
    ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS, 2018, 74 : 267 - +
  • [24] Quantum-chemical tools for understanding and controlling free-radical polymerization
    Coote, ML
    Izgorodina, EI
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2005, 230 : U4000 - U4000
  • [25] First tests of a hybrid quantum-chemical approach for free energy calculations
    Koenig, Gerhard
    Pickard, Frank C.
    Mei, Ye
    Brooks, Bernard R.
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2014, 247
  • [26] Quantum-chemical analyses about the hole-transmission properties of three diamine molecules
    2005, Science Press, Beijing, China (23):
  • [27] Synthesis, Crystal Structure and Quantum-chemical Calculation of Novel π-Extended Tetrathiafulvalene Derivatives
    Zhu Yu-Lan
    Cao Li
    Ma Kui-Rone
    Tian Li-Bini
    Wang Xin-Long
    Su Zhong-Min
    CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE, 2013, 34 (04): : 952 - 958
  • [28] NANOSTRUCTURIZATION IN THE SKS ACTIVE CARBON, CHARACTERIZED BY SEM, TEM, EDX AND QUANTUM-CHEMICAL SIMULATIONS
    Khavryuchenko, Volodymyr D.
    Tarasenko, Yurij A.
    Khavryuchenko, Oleksiy V.
    Shkilnyy, Andriy I.
    Lisnyak, Vladyslav V.
    Stratiichuk, Denys A.
    INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 2010, 24 (11): : 1449 - 1462
  • [29] Combination of quantum-chemical characterizations and classical molecular simulations on catalytic materials and atmospheric environments
    Lin, Wei
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2016, 252
  • [30] On quantum-chemical estimates of constants of isotropic hyperfine coupling with protons in free radicals
    N. D. Chuvylkin
    A. M. Tokmachev
    Russian Chemical Bulletin, 1999, 48 : 245 - 249
12345