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Electronic structure, charge density, and chemical bonding properties of C11H8N2O o-methoxydicyanovinylbenzene (DIVA) single crystal

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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.

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Acknowledgements

This study was supported from the institutional research concept of the project CENAKVA (No. CZ.1.05/2.1.00/01.0024), the grant No. 152/2010/Z of the Grant Agency of the University of South Bohemia. The School of Materials Engineering, University Malaysia Perlis (UniMAP), Perlis, Malaysia. S.A. thanks Council of Scientific and Industrial Research (CSIR) - National Physical Laboratory for financial support.

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Authors and Affiliations

  1. Institute of Complex Systems, FFPW, CENAKVA, University of South Bohemia in CB, 37333, Nove Hrady, Czech Republic

    A. H. Reshak

  2. School of Material Engineering, Malaysia University of Perlis, P.O. Box 77, d/a Pejabat Pos Besar, 01007, Kangar, Perlis, Malaysia

    A. H. Reshak & H. Kamarudin

  3. Electrical Engineering Department, Technological University of Czestochowa, Al. Armii Krajowej 17/19, Czestochowa, Poland

    I. V. Kityk

  4. Council of Scientific and Industrial Research - National Physical Laboratory, Dr. K S Krishnan Marg, New Delhi, 110012, India

    S. Auluck

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  1. A. H. Reshak
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  2. H. Kamarudin
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  4. S. Auluck
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Correspondence to A. H. Reshak.

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Reshak, A.H., Kamarudin, H., Kityk, I.V. et al. Electronic structure, charge density, and chemical bonding properties of C11H8N2O o-methoxydicyanovinylbenzene (DIVA) single crystal. J Mater Sci 48, 5157–5162 (2013). https://doi.org/10.1007/s10853-013-7301-1

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