Reshak, A. H. and Kamarudin, H. and Kityk, I. V. and Auluck, S. (2013) Electronic structure, charge density, and chemical bonding properties of C11H8N2O o-methoxydicyanovinylbenzene (DIVA) single crystal. Journal of Materials Science, 48 (15). 5157-5162. ISSN 0022-2461

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Abstract

A comprehensive theoretical density functional theory (DFT) study of the electronic crystal structure, bonding properties, electron charge density of C11H8N2O o-methoxydicyanovinylbenzene (DIVA) single crystals were performed. The exchange and correlation potential was described within a framework of the local density approximation (LDA) by Ceperley-Alder and gradient approximation (GGA) based on exchange-correlation energy optimization to calculate the total energy. In addition, we have used Engel-Vosko generalized gradient approximation (EV-GGA) and the modified Becke-Johnson potential (mBJ) for the electronic crystal structure, bonding properties, electron charge density calculations. There is systematically increasing in the energy gap from 2.25 eV (LDA), 2.34 eV (GGA), 2.50 eV (EV-GGA), 2.96 eV (mBJ). Our calculations show that this crystal possess direct energy gap. Furthermore, the electronic charge density space distribution contours in the (1 1 0) crystallographic plane clarifies the nature of chemical bonding.

Item Type:	Article
Additional Information:	copyright for this article belongs to M/s Springer Verlag
Subjects:	Materials Science
Divisions:	UNSPECIFIED
Depositing User:	Users 27 not found.
Date Deposited:	19 Aug 2026 10:12
Last Modified:	19 Aug 2026 10:12
URI:	https://npl.csircentral.net/id/eprint/3256

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