Electronic Structure of CO2 and CS2 Crystals

被引：2
|
作者：
Basalaev, Yu. M. [1 ,2 ]
Marinova, S. A. [2 ]
机构：
[1] Kemerovo State Univ, Kemerovo, Russia
[2] Kemerovo State Agr Inst, Kemerovo, Russia
来源：
JOURNAL OF STRUCTURAL CHEMISTRY | 2019年 / 60卷 / 07期
关键词：
carbon dioxide; carbon disulfide; CO2; CS2; defect chalcopyrite; sublattice method; chemical bonding; CARBON-DIOXIDE; AB-INITIO; SUBLATTICES; PHASES;
D O I：
10.1134/S0022476619070011
中图分类号：
O61 [无机化学];
学科分类号：
070301 ; 081704 ;
摘要：
Density functional theory methods are used to study diamond-like crystals CO2 and CS2 with defect chalcopyrite structure (beta-SiO2). Equilibrium crystal lattice parameters are determined, energy band spectra are calculated for these crystals and for their cation (C) and anion (O, S) sublattices. The formation of chemical bonding in the crystals is studied by analysing total and partial densities of states and distribution maps of differential and deformation charge densities of valence electrons.
引用
收藏
页码：1019 / 1026
页数：8
相关论文
共 50 条
  • [1] Electronic Structure of CO2 and CS2 Crystals
    Yu. M. Basalaev
    S. A. Marinova
    [J]. Journal of Structural Chemistry, 2019, 60 : 1019 - 1026
  • [2] Electronic structure of (CS2)2-
    Sanov, A
    Lineberger, WC
    Jordan, KD
    [J]. JOURNAL OF PHYSICAL CHEMISTRY A, 1998, 102 (15): : 2509 - 2511
  • [3] Activation of CS2 and CO2 by Silylium Cations
    Jenne, Carsten
    Nierstenhoefer, Marc C.
    van Lessen, Valentin
    [J]. CHEMISTRY-A EUROPEAN JOURNAL, 2021, 27 (10) : 3288 - 3291
  • [4] Electron affinities of CO2, OCS, and CS2
    Gutsev, GL
    Bartlett, RJ
    Compton, RN
    [J]. JOURNAL OF CHEMICAL PHYSICS, 1998, 108 (16): : 6756 - 6762
  • [5] Cycloaddition of CO2 and CS2 to a cyclic phosphazene
    von Criegern, T
    Polborn, K
    Schmidpeter, A
    [J]. HETEROATOM CHEMISTRY, 1999, 10 (02) : 167 - 170
  • [6] AUTOIONIZATION IN PHOTOELECTRON SPECTROMETRY - CO2, COS AND CS2
    NATALIS, P
    DELWICHE, J
    COLLIN, JE
    [J]. FARADAY DISCUSSIONS, 1972, 54 : 98 - 103
  • [7] DEPOLARIZED RAYLEIGH SCATTERING IN CO2, OCS AND CS2
    KEIJSER, RAJ
    JANSEN, M
    COOPER, VG
    KNAAP, HFP
    [J]. PHYSICA, 1971, 51 (04): : 593 - &
  • [8] NEW IONIC, ISOELECTRONIC ANALOGS OF CO2 AND CS2
    KLAPOTKE, TM
    [J]. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION IN ENGLISH, 1994, 33 (15-16): : 1575 - 1576
  • [9] CO, CO2 and CS2 activation by divalent ytterbium hydrido complexes
    Shi, Xianghui
    Rajeshkumar, Thayalan
    Maron, Laurent
    Cheng, Jianhua
    [J]. CHEMICAL COMMUNICATIONS, 2022, 58 (09) : 1362 - 1365
  • [10] A theoretical study on the ionization of CO2 and CS2 with analysis of the vibrational structure of the photoelectron spectra
    Takeshita, K
    Shida, N
    Miyoshi, E
    [J]. JOURNAL OF CHEMICAL PHYSICS, 2000, 112 (24): : 10838 - 10844
12345