THE POSSIBILITY OF A SPLIT INTERSTITIAL SILVER ION IN AGCL

被引:19
作者
BAETZOLD, RC
EACHUS, RS
机构
[1] Imaging Res. and Adv. Dev., Eastman Kodak Co., Rochester, NY
关键词
D O I
10.1088/0953-8984/7/21/001
中图分类号
O469 [凝聚态物理学];
学科分类号
070205 ;
摘要
Hartree-Fock calculations treating the normal and split interstitial geometries for the interstitial silver ion at low temperature in AgCl have been performed. Several different embedded cluster models having different sizes, basis sets, and treatments of lattice polarization and electron correlation were studied. We found that the split interstitial geometry was favoured by up to a few tenths of an electronvolt, with the greatest relative stability occurring with the most. extensive basis sets and with treatment of electron correlation. This species has a calculated bond length of 2.36 Angstrom and is not a deep electron trap in AgCl.
引用
收藏
页码:3991 / 3999
页数:9
相关论文
共 32 条
  • [11] IONIC CONDUCTIVITY OF SILVER-CHLORIDE SINGLE-CRYSTALS
    CORISH, J
    JACOBS, PWM
    [J]. JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 1972, 33 (09) : 1799 - &
  • [12] THEORY OF THE DIELECTRIC CONSTANTS OF ALKALI HALIDE CRYSTALS
    DICK, BG
    OVERHAUSER, AW
    [J]. PHYSICAL REVIEW, 1958, 112 (01): : 90 - 103
  • [13] DOMER B, 1976, J PHYS C SOLID STATE, V9, P723
  • [14] Eachus R. S., 1984, Physics of Latent Image Formation in Silver Halides. Proceedings of an International Symposium, P249
  • [15] Friauf R. J., 1984, Physics of Latent Image Formation in Silver Halides. Proceedings of an International Symposium, P79
  • [16] Friauf R.J., 1980, J PHYS-PARIS, V41, pC6
  • [17] DETERMINATION OF IONIC TRANSPORT PROCESSES IN AGCL AND AGBR
    FRIAUF, RJ
    [J]. JOURNAL DE PHYSIQUE, 1977, 38 (09): : 1077 - 1088
  • [18] QUANTUM-MECHANICAL CLUSTER CALCULATIONS AND THE MOTT LITTLETON METHODOLOGY
    GRIMES, RW
    CATLOW, CRA
    STONEHAM, AM
    [J]. JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS II, 1989, 85 : 485 - 495
  • [19] A COMPARISON OF DEFECT ENERGIES IN MGO USING MOTT-LITTLETON AND QUANTUM-MECHANICAL PROCEDURES
    GRIMES, RW
    CATLOW, CRA
    STONEHAM, AM
    [J]. JOURNAL OF PHYSICS-CONDENSED MATTER, 1989, 1 (40) : 7367 - 7384
  • [20] HARTREE-FOCK CLUSTER COMPUTATIONS OF DEFECT AND PERFECT IONIC-CRYSTAL PROPERTIES
    HARDING, JH
    HARKER, AH
    KEEGSTRA, PB
    PANDEY, R
    VAIL, JM
    WOODWARD, C
    [J]. PHYSICA B & C, 1985, 131 (1-3): : 151 - 156