Structural and thermochemical properties, and energetics of C(8)(NO(2))(8) and C(2(0(NO(2))(4(n (n=0-4)

• Published in: Computational materials science Vol. 46; no. 4; pp. 849 - 853
• Main Authors: Pekoz, R, Erkoc, S
• Format: Journal Article
• Language: English
• Published: 01.10.2009
• ISSN: 0927-0256
• DOI: 10.1016/j.commatsci.2009.04.020

Density-functional-theory calculations, at the B3LYP level with the 6-31G basis set, have been performed to investigate the structural and electronic properties of octanitrocubane, C(8)(NO(2))(8), and polynitrofullerenes of type C(2(0(NO(2))(4(n, 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(2(0(NO(2))(2(0.