Structural properties and bonding nature of 3-methyl-4-phenyl-5-(2-pyridyl)-1,2,4-triazole single crystal

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12520%2F11%3A43888484" target="_blank" >RIV/60076658:12520/11:43888484 - isvavai.cz</a>

Result on the web

<a href="http://www.sciencedirect.com/science/article/pii/S0254058411005906" target="_blank" >http://www.sciencedirect.com/science/article/pii/S0254058411005906</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.matchemphys.2011.07.009" target="_blank" >10.1016/j.matchemphys.2011.07.009</a>

Result language

angličtina

Original language name

Structural properties and bonding nature of 3-methyl-4-phenyl-5-(2-pyridyl)-1,2,4-triazole single crystal

Original language description

The atomic positions of 3-methyl-4-phenyl-5-(2-pyridyl)-1,2,4-triazole single crystal taken from the Xray diffraction data obtained by Liu et al. [1] were optimized by minimization of the forces acting on the atoms using a full potential linear augmentedplane wave method within density-functional theory. The local density approximation (LDA) by Ceperley-Alder (CA) exchange-correlation potential was applied. The full potential calculations show that the valence band maximum (VBM) and conduction band minimum (CBM) are located at P point of the Brillouin zone resulting in a direct energy gap of 3.4 eV for the original experimental structure and 3.2 eV for the optimized structure. The upper VB is formed mainly by C, H. and N atoms while the lower CB has mainly C and H atoms. We present an analysis of the partial densities of states which gives useful information on hybridization and the orbital character of the states. We have calculated the bond lengths and angles, a good agreement with

Czech name

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Czech description

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Type

J_x - 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

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2011

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Materials Chemistry and Physics

ISSN

0254-0584

e-ISSN

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Volume of the periodical

130

Issue of the periodical within the volume

1

Country of publishing house

CH - SWITZERLAND

Number of pages

8

Pages from-to

458-465

UT code for WoS article

000295601700075

EID of the result in the Scopus database

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