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

页码：1019 / 1026

页数：8

共 50 条

[21] CO2 AND CS2 CLUSTER CONCENTRATIONS IN A SUPERSONIC MOLECULAR-BEAM
CUNHA, MA
FRAZAO, JMA
LOURENCO, JMC
LARANJEIRA, MF
MOUTINHO, AMC
[J]. VACUUM, 1989, 39 (7-8) : 819 - 820
[22] Lie algebraic approach to Fermi resonance levels of CS2 and CO2
Meng, QT
Zheng, YJ
Ding, SL
[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2001, 81 (02) : 154 - 161
[23] Vanadium insertion into CO2, CS2 and OCS:: A comparative theoretical study
Pápai, I
Hannachi, Y
Gwizdala, S
Mascetti, J
[J]. JOURNAL OF PHYSICAL CHEMISTRY A, 2002, 106 (16): : 4181 - 4186
[24] Lie algebraic approach to Fermi resonance levels of CS2 and CO2
Meng, Qingtian
Zheng, Yujun
Ding, Shiliang
[J]. 2001, John Wiley & Sons Inc, New York, NY, United States (81)
[25] Insertion of CO2, CS2, and COS into iron(II)-hydride bonds
Field, LD
Lawrenz, ET
Shaw, WJ
Turner, P
[J]. INORGANIC CHEMISTRY, 2000, 39 (25) : 5632 - 5638
[26] COLLISIONAL IONIZATION OF NA, K, AND CS BY CO2, COS, AND CS2 - MOLECULAR ELECTRON AFFINITIES
COMPTON, RN
REINHARDT, PW
COOPER, CD
[J]. JOURNAL OF CHEMICAL PHYSICS, 1975, 63 (09): : 3821 - 3827
[27] ANDERSON INTRAMOLECULAR POTENTIAL FUNCTION .2. APPLICATION TO CO2 CS2, AND OCS
WANG, VK
OVEREND, J
[J]. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 1974, A 30 (08) : 1573 - 1584
[28] ELECTRONIC TO VIBRATIONAL ENERGY-TRANSFER FROM BR(42P1-2) TO CO2, COS, AND CS2
HARIRI, A
WITTIG, C
[J]. JOURNAL OF CHEMICAL PHYSICS, 1977, 67 (10): : 4454 - 4462
[29] TUNING OF THE FERMI RESONANCE OF CO2 AND CS2 BY TEMPERATURE, PRESSURE, AND MATRIX MATERIAL
BIER, KD
JODL, HJ
[J]. JOURNAL OF CHEMICAL PHYSICS, 1987, 86 (08): : 4406 - 4410
[30] ELECTRON-RICH METAL-COMPLEXES FOR CO2 AND CS2 INCORPORATION
CARMONA, E
CAMPORA, J
MUNOZ, MA
PANEQUE, M
POVEDA, ML
[J]. PURE AND APPLIED CHEMISTRY, 1989, 61 (10) : 1701 - 1706

← 1 2 3 4 5 →