Density functional calculations of the electronic structure of 3-phenylamino-4-phenyl-1,2,4-triazole-5-thione

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12640%2F10%3A00012188" target="_blank" >RIV/60076658:12640/10:00012188 - isvavai.cz</a>
Result on the web
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DOI - Digital Object Identifier
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Result language
angličtina
Original language name
Density functional calculations of the electronic structure of 3-phenylamino-4-phenyl-1,2,4-triazole-5-thione
Original language description
Starting with the X-ray diffraction data on the 3-phenylamino-4-phenyl-1,2,4-triazole-5-thione compound obtained by Wang et al. [Molecules, 2009, 14, 608], we have optimised the atomic positions by minimization of the forces acting on the atoms using a full potential linear augmented plane wave method within density-functional theory along with the generalized gradient approximation (GGA) by Perdew, Burke and Ernzerhof (PBE) exchange-correlation potential. In addition, for the electronic band-structureand the calculation of the gap the Engel-Vosko (EV-GGA) scheme has applied. The full potential calculations show that the valence band maximum (VBM) is located at the G point and the conduction band minimum (CBM) is located at the Z point of the Brillouin zone resulting in an indirect energy gap of 3.1 eV. The upper VBM is mainly formed by S-p states while the lower CB has mainly C-p states character. Thus the S-p states in the upper valence band and the C-p states in the lower conductio
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
BO - Biophysics
OECD FORD branch
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Project
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Continuities
Z - Vyzkumny zamer (s odkazem do CEZ)<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2010
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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