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Dispersion Corrected Structural Properties and Quasiparticle Band Gaps of Several Organic Energetic Solids

Abstract : We have performed ab initio calculations for a series of energetic solids to explore their structural and electronic properties. To evaluate the ground state Volume of these molecular solids, different dispersion correct on methods were accounted in DFT, namely the Tkatchenko-Scheffler method (With and without self-consistent screening), Grimme's methods D2, D3(BJ)), and the vdW-DF method. Our results reveal that dispersion correction methods are essential it understanding these complex structures with van der Waals interactions and hydrogen bonding. The calculated ground state volumes and bulk moduli show that the performance of each method is not unique, and therefore a careful examination is mandatory for interpreting theoretical predictions. This work also emphasizes the importance of quasiparticle calculations in predicting the band gap, which is obtained here with the GW approximation. We find that the obtained band gaps are ranging froth 4 to 7 eV for the different compounds, indicating their insulating nature. In addition, we show the essential role of quasiparticle band structure calculations to correlate the gap with the energetic properties.
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G. Vaitheeswaran, Sébastien Lebègue, S. Appalakondaiah. Dispersion Corrected Structural Properties and Quasiparticle Band Gaps of Several Organic Energetic Solids. Journal of Physical Chemistry A, American Chemical Society, 2015, 119 (24), pp.6574-6581. ⟨10.1021/acs.jpca.5b04233⟩. ⟨hal-01521791⟩

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