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

Pekoez R., ERKOÇ Ş.

COMPUTATIONAL MATERIALS SCIENCE, vol.46, no.4, pp.849-853, 2009 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 46 Issue: 4
  • Publication Date: 2009
  • Doi Number: 10.1016/j.commatsci.2009.04.020
  • Journal Name: COMPUTATIONAL MATERIALS SCIENCE
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.849-853
  • Middle East Technical University Affiliated: Yes

Abstract

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). (C) 2009 Elsevier B.V. All rights reserved.