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• W2327621808 abstract "The structural, electronic, and absorption properties of crystalline 7-amino-6-nitrobenzodifuroxan (ANBDF) under hydrostatic compression of 0–110 GPa have been studied by using DFT calculations. Our results show that there three structural transformations occurred at the pressure of 35, 70, and 100 GPa. The first structural transformation makes the positions of the molecules in the crystal rearranged and obviously improves the planarity. The second one forms a new C7–O10 covalent bond and transforms a boat conformation. The last one takes place with the rupture of the C7–O10 bond, forming another new C8–O10 covalent bond and transforming of a boat conformation to a chair. An analysis of the band gap and density of states of ANBDF indicates that its electronic character transforms into a metallic system at 70 GPa, and it becomes more sensitive under compression. The absorption spectra show that ANBDF has relatively high optical activity with the increasing pressure, and the structural transformations that ..." @default.
• W2327621808 created "2016-06-24" @default.
• W2327621808 creator A5046742233 @default.
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• W2327621808 date "2013-08-13" @default.
• W2327621808 modified "2023-10-18" @default.
• W2327621808 title "Structural Transformations and Absorption Properties of Crystalline 7-Amino-6-nitrobenzodifuroxan under High Pressures" @default.
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• W2327621808 doi "https://doi.org/10.1021/jp405591j" @default.
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