EVALUATION OF SEMIEMPIRICAL QUANTUM-CHEMICAL METHODS IN SOLID-STATE APPLICATIONS .1. MOLECULAR-CLUSTER CALCULATIONS OF DEFECTS IN SILICON

被引:34
|
作者
DEAK, P
SNYDER, LC
SINGH, RK
CORBETT, JW
机构
[1] SUNY ALBANY,DEPT CHEM,ALBANY,NY 12222
[2] SUNY ALBANY,DEPT PHYS,ALBANY,NY 12222
来源
PHYSICAL REVIEW B | 1987年 / 36卷 / 18期
关键词
D O I
10.1103/PhysRevB.36.9612
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
引用
收藏
页码:9612 / 9618
页数:7
相关论文
共 29 条
  • [1] EVALUATION OF SEMIEMPIRICAL QUANTUM-CHEMICAL METHODS IN SOLID-STATE APPLICATIONS .2. CYCLIC-CLUSTER CALCULATIONS OF SILICON
    DEAK, P
    SNYDER, LC
    PHYSICAL REVIEW B, 1987, 36 (18): : 9619 - 9627
  • [2] MOLECULAR-CLUSTER STUDIES OF DEFECTS IN SILICON LATTICES .1. CHOICE OF THE BASIS SET
    BATTISTONI, C
    LAPICCIRELLA, A
    SEMPRINI, E
    STEFANI, F
    TOMASSINI, N
    NUOVO CIMENTO DELLA SOCIETA ITALIANA DI FISICA D-CONDENSED MATTER ATOMIC MOLECULAR AND CHEMICAL PHYSICS FLUIDS PLASMAS BIOPHYSICS, 1984, 3 (04): : 663 - 672
  • [3] A study of a molecular tweezer host-guest system by a combination of quantum-chemical calculations and solid-state NMR experiments
    Ochsenfeld, C
    Koziol, F
    Brown, SP
    Schaller, T
    Seelbach, UP
    Klärner, FG
    SOLID STATE NUCLEAR MAGNETIC RESONANCE, 2002, 22 (2-3) : 128 - 153
  • [4] Structure and dynamics of the host-guest complex of a molecular tweezer:: Coupling synthesis, solid-state NMR, and quantum-chemical calculations
    Brown, SP
    Schaller, T
    Seelbach, UP
    Koziol, F
    Ochsenfeld, C
    Klärner, FG
    Spiess, HW
    ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2001, 40 (04) : 717 - 720
  • [5] QUANTUM-CHEMICAL STUDY OF THE PROPERTIES OF THE EXCITED-STATES OF ORGANIC-MOLECULES .1. A SURVEY OF QUANTUM-CHEMICAL METHODS AND SEMIEMPIRICAL CALCULATION OF PHOTODISSOCIATION OF KETENE
    DANCIGER, J
    KYSEL, O
    CHEMICKE ZVESTI, 1984, 38 (01): : 3 - 18
  • [6] MOLECULAR-STRUCTURE CALCULATIONS APPLIED TO SOLID-STATE POLYMER PHYSICS .1.
    HOPFINGER, AJ
    TRIPATHY, SK
    CRC CRITICAL REVIEWS IN SOLID STATE AND MATERIALS SCIENCES, 1980, 9 (03): : 285 - 333
  • [7] CRYSTAL-STRUCTURE, SOLID-STATE NMR, AND QUANTUM-CHEMICAL MODEL-CALCULATIONS OF BIS-(DIETHOXYTHIOPHOSPHORYL)-TRISULFANE
    GROSSMANN, G
    SCHWAB, B
    JOHN, A
    KOMBER, H
    JESCHKE, G
    SIELER, J
    PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS, 1993, 78 (1-4) : 297 - 308
  • [8] ABINITIO QUANTUM-CHEMICAL STUDY ON DRUG DECOMPOSITION IN SOLID-STATE PREPARATIONS .1. POTENTIAL REACTIVITY OF THE INTERACTION SURFACE SITES OF SILICAS
    RUELLE, P
    NAMTRAN, H
    BUCHMANN, M
    KESSELRING, UW
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1984, 18 (3-4): : 177 - 193
  • [9] Comparing quantum-chemical calculation methods for structural investigation of zeolite crystal structures by solid-state NMR spectroscopy
    Brouwer, Darren H.
    Moudrakovski, Igor L.
    Darton, Richard J.
    Morris, Russell E.
    MAGNETIC RESONANCE IN CHEMISTRY, 2010, 48 : S113 - S121
  • [10] Quantum-chemical simulation of solid-state NMR spectra: the example of a molecular tweezer host-guest complex
    Zienau, Jan
    Kussmann, Joerg
    Ochsenfeld, Christian
    MOLECULAR PHYSICS, 2010, 108 (3-4) : 333 - 342