Structure and Properties of the Nonface-Spiral Fullerenes T-C^sub 380^, D^sub 3^-C^sub 384^, D^sub 3^-C^sub 440^, and D^sub 3^-C^sub 672^ and Their Halma and Leapfrog Transforms

• Published in: Journal of chemical information and modeling 2014-01, Vol.54 (1), p.121
• Main Authors: Wirz, Lukas N, Tonner, Ralf, Avery, James, Schwerdtfeger, Peter
• Format: Article
• Language: English
• Subjects: Algorithms; Chemistry
• ISSN: 1549-9596; 1549-960X

The structure and properties of the three smallest nonface-spiral (NS) fullerenes NS-T-C^sub 380^, NS-D^sub 3^-C^sub 384^, NS-D^sub 3^-C^sub 440^, and the first isolated pentagon NS-fullerene, NS-D^sub 3^-C^sub 672^, are investigated in detail. They are constructed by either a generalized face-spiral algorithm or by vertex insertions followed by a force-field optimization using the recently introduced program Fullerene. The obtained structures were then further optimized at the density functional level of theory and their stability analyzed with reference to Ih-C60. The large number of hexagons results in a higher stability of the NS-fullerenes compared to C60, but, as expected, in a lower stability than most stable isomers. None of the many investigated halma transforms on nonspiral fullerenes, NS-T-C^sub 380^, NS-D^sub 3^-C^sub 384^, NS-D^sub 3^-C^sub 440^, and NS-D^sub 3^- C^sub 672^, admit any spirals, and we conjecture that all halma transforms of NS-fullerenes belong to the class of NS-fullerenes. A similar result was found to not hold for the related leapfrog transformation. We also show that the first known NS-fullerene with isolated pentagons, NS-D^sub 3^-C^sub 672^, is a halma transform of D^sub 3^-C^sub 168^. [PUBLICATION ABSTRACT]