Reshak, Ali Hussain and Stys , Dalibor and Auluck , S. and Kityk , I. V. (2011) Structural properties and bonding nature of 3-methyl-4-phenyl-5-(2-pyridyl)-1,2,4-triazole single crystal. Materials Chemistry and Physics, 130 (1-2). pp. 458-465. ISSN 0254-0584

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Abstract

The atomic positions of 3-methyl-4-phenyl-5-(2-pyridyl)-1,2,4-triazole single crystal taken from the X-ray diffraction data obtained by Liu et al. [1] were optimized by minimization of the forces acting on the atoms using a full potential linear augmented plane 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 Γ 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 the experimental data were found. The origin of the chemical bonding and the electronic charge density contour in the (1 0 0) and (1 1 0) planes were analyzed.

Item Type: Article
Additional Information: Copyright for this article belongs to M/s Elsevier B.V.
Uncontrolled Keywords: Organic compounds; Semiconductors; Electronic structure
Subjects: Materials Science
Divisions: UNSPECIFIED
Depositing User: Abhishek Yadav
Date Deposited: 25 Oct 2012 09:03
Last Modified: 25 Oct 2012 09:03
URI: http://npl.csircentral.net/id/eprint/752

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