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Are Octahedral Clusters Missing on the Carbon Energy Landscape?

Abstract

We report a new class of carbon nanostructures at a lower sub-nano end of size scale with a surprising stability, as compared to well known carbon fullerenes. The octahedral carbon clusters contain tetragonal rings, which in spite of a common believe, prove to be an energy efficient means of plying the graphene sheets to make three dimensional spheroid shapes, similar to fullerenes. The two families of structures are shown to be competitive at small sizes (∼20 atoms) and, for high temperatures, at large sizes (>200 atoms). Our calculations demonstrate that both vibrational and electronic spectra of these cluster families are similar, thus might cloud their experimental identification. However, there is a sufficiently strong shift in vibrational frequencies in the range of 600-800 cm−1, which should help to identify different types of carbon clusters experimentally. We pro- pose octahedral clusters and other structures containing tetragonal rings as viable structural elements and building units in inorganic chemistry and materials science of carbon along with fullerenes.

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Publication details

The article was received on 06 Jun 2018, accepted on 10 Sep 2018 and first published on 11 Sep 2018


Article type: Communication
DOI: 10.1039/C8NA00013A
Citation: Nanoscale Adv., 2019, Accepted Manuscript
  • Open access: Creative Commons BY license
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    Are Octahedral Clusters Missing on the Carbon Energy Landscape?

    T. Lazauskas, A. A. Sokol and S. M. Woodley, Nanoscale Adv., 2019, Accepted Manuscript , DOI: 10.1039/C8NA00013A

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