Structural and thermochemical properties, and energetics of C-8(NO2)(8) and C-20(NO2)(4n) (n=0-4)

Date

2009-10-01

Author

Pekoez, Rengin
Erkoç, Şakir

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Density-functional-theory calculations, at the B3LYP level with the 6-31 G basis set, have been performed to investigate the structural and electronic properties of octanitrocubane, C-8(NO2)(8), and polynitrofullerenes of type C-20(NO2)(4n) with n = 0-4, in their ground states. Having determined their energetically optimized geometric structures, energetics, and vibrational frequencies, we have calculated the enthalpies of combustion and decomposition of these molecules. Extrapolating from the so-obtained data, we have also estimated, as a by-product, the enthalpy values Of C-20(NO2)(20).

Subject Keywords

General Physics and Astronomy, General Materials Science, General Computer Science, Mechanics of Materials, General Chemistry, Computational Mathematics

URI

https://hdl.handle.net/11511/57463

Journal

COMPUTATIONAL MATERIALS SCIENCE

DOI

https://doi.org/10.1016/j.commatsci.2009.04.020

Collections

Department of Physics, Article

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Citation Formats

R. Pekoez and Ş. Erkoç, “Structural and thermochemical properties, and energetics of C-8(NO2)(8) and C-20(NO2)(4n) (n=0-4),” COMPUTATIONAL MATERIALS SCIENCE, pp. 849–853, 2009, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/57463.