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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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

Název v anglickém jazyce

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

Popis výsledku anglicky

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

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

BO - Biofyzika

OECD FORD obor

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Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2011

Kód důvěrnosti údajů

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

Název periodika

Materials Chemistry and Physics

ISSN

0254-0584

e-ISSN

—

Svazek periodika

130

Číslo periodika v rámci svazku

1

Stát vydavatele periodika

CH - Švýcarská konfederace

Počet stran výsledku

8

Strana od-do

458-465

Kód UT WoS článku

000295601700075

EID výsledku v databázi Scopus

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