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Article
Structural and electronic properties of clathrate-like hydride: MH6 and MH9 (M = Sc, Y, La)
The addition of central metal atoms to hydrogen clathrate structures is thought to provide a certain amount of “internal chemical pressure” to offset some of the external physical pressure required for compoun...
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Article
Structural, elastic, mechanical, electronic, and optical properties of cubic K2Pb2O3 from first-principle study
Based on first principles, the structure, elasticity, mechanics, electronics, and optical properties of cubic K2Pb2O3 were studied. The structural parameters calculated by this method are close to the previous th...
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Article
The structural, mechanical and electronic properties of Ti–Al-based compounds by first-principles calculations
The first-principles calculations with density functional theory were performed to investigate the effects of transition metal elements (Mo, Cu, Fe, Ni and Nb) on the physical properties of the Ti–Al-based com...
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Article
The study of spectroscopy and vibrational assignments of high nitrogen material 1,1′-azobis-1,2,3-triazole
Benefiting from the new strategy of oxidative azo coupling of the N−NH2 moiety, a series of energetic nitrogen-rich molecules with long catenated nitrogen chains have been successfully synthesized. As one of them...
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Article
Effects of molecular vacancy and ethylenediamine on structural and electronic properties of CH3NO2 surfaces
The structural and electronic properties of (100) surface for nitromethane (NM) are studied using density functional theory (DFT) with the generalized gradient approximation and Perdew-Burke-Ernzerhof function...
