Preparations and crystal structures of Se2I4(AsF6)2.SO2 and Se2I4(Sb2F11)2 and electronic structure of the eclipsed diselenium tetraiodide dication, containing two SeI2 radical cations joined via a .pi.*-.pi.* bond and a delocalized 4p.pi.-5p.pi. bond. Implications for bonding in S2O42-, Se82+, and S82+

1990 ◽  
Vol 29 (18) ◽  
pp. 3529-3538 ◽  
Author(s):  
W. A. Shantha Nandana ◽  
Jack Passmore ◽  
Peter S. White ◽  
Chi Ming Wong
Keyword(s):  
Electronic Structure ◽  
Crystal Structures ◽  
Radical Cations

Electronic Structure and Photochemical Interconversions of Dihydropentalene Radical Cations

1995 ◽  
Vol 117 (30) ◽  
pp. 7923-7934 ◽  
Author(s):  
Thomas Bally ◽  
Leo Truttmann ◽  
Jih Tzong Wang ◽  
Ffrancon Williams
Keyword(s):  
Electronic Structure ◽  
Radical Cations

Electronic Structure vs Phase in Al3V

1988 ◽  
Vol 141 ◽  
Author(s):  
J.-H. Xu
Keyword(s):  
Electronic Structure ◽  
Bulk Modulus ◽  
Total Energy ◽  
Crystal Structures ◽  
Lattice Constant ◽  
Density Of States ◽  
Phase Stability ◽  
Local Density ◽  
Young Modulus ◽  
Good Agreement

AbstractThe electronic structure of Al3V vs its two different crystal structures (DO22 and Ll2) were investigated using local density total energy approach. The calculated results of the total energy showed that in Al3V the tetragonal DO22 phase is energetically favored as compared to the cubic Ll2 phase, the total energy in the former case is about 60 mRy/F.U. lower than that in the later case. The calculated lattice constant (a=3.72 Å, c=8.20 Å) is in fairly good agreement with experiment (a=3.778 Å, c=8.326 Å),and the bulk modulus (1.3 Mbar) is comparable with the experimental Young modulus (150 GPa) for Al3Ti. Furthermore, it is interesting to note that the density of states at EF in the tetragonal DO22 phase (0.14 states/eV-F.U.) is about one order magnitude smaller than that in the Ll2 phase (2.89 states/eV-F.U.). The electronic structure of Al3V seems to be fairly satisfactory in explaining its phase stability.

Study of the layer-dependent properties of MoS2 nanosheets with different crystal structures by DFT calculations

2018 ◽  
Vol 8 (7) ◽  
pp. 1867-1879 ◽  
Author(s):  
Zong-Yan Zhao ◽  
Qing-Lu Liu
Keyword(s):  
Electronic Structure ◽  
Dft Calculations ◽  
Crystal Structures ◽  
Important Influence ◽  
Mos2 Nanosheets ◽  
Layer Interaction ◽  
Ultrathin Nanosheets

The main features of the electronic structure of MoS2 nanosheets are contributed by the intra-layer interaction, and the inter-layer interaction only induces slight perturbation. But the latter has an important influence on the electronic structure of MoS2 ultrathin nanosheets, especially the monolayer.

Effect of matrix and substituent on the electronic structure of trapped benzene radical cations

2000 ◽  
Vol 2 (1) ◽  
pp. 29-35 ◽  
Author(s):  
Vladimir I. Feldman ◽  
Fedor Sukhov ◽  
Aleksei Orlov ◽  
Ramakant Kadam ◽  
Yoshiteru Itagaki ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Radical Cations
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