Electronic structure, density of electronic states, and the chemical bonding properties of 2,4-dihydroxyl hydrazone crystals (C13H11N3O4)
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Electronic crystal structure, bonding properties, and the electron charge densities of 2,4-dihydroxybenzaldehyde-4-nitrophenylhydrazone (2,4-DHNPH,C13H11N3O4) crystal are theoretically investigated. Calculations are performed with local density approximation, generalized gradient approximation, the Engel–Vosko generalized gradient approximation, and modified Becke–Johnson potential. We present the results of the total and partial (C, N, O, H atoms) density of states. Furthermore, the electronic charge density space distribution contours in the (1 1 0) crystallographic plane, which gives better insight picture of chemical bonding were calculated to understand the effect of hydrogen bonding on the crystal structure of 2,4-DHNP.
KeywordsGeneralize Gradient Approximation Local Density Approximation Electronic Band Structure Conduction Band Minimum Electron Charge Density
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. SA would like to thank NPL for financial assistance.
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