Exploring structures and properties of new geodesic polyarenes

Bartosz Trzaskowski, Ludwik Adamowicz, Warren Beck, Krishna Muralidharan, Pierre A Deymier

Research output: Contribution to journalArticle

3 Scopus citations

Abstract

We have employed the self-consistent charge density-functional tight-binding, the density functional theory and the classical molecular dynamics methods to study new geodesic polyarenes, which can be synthesized via the regiospecific cove-region closure and HF elimination. We show that the shape of new polyarenes may be altered and controlled by the presence of C 60 fullerenes. The high intrinsic curvature of the geodesic arenes facilitates fusion with C60 fullerenes. This propensity to fuse is consistent with the hypothesis of an optimal value of the bond-puckering angle at which graphene-like structures show maximum reactivity.

Original languageEnglish (US)
Pages (from-to)6-12
Number of pages7
JournalChemical Physics Letters
Volume595-596
DOIs
Publication statusPublished - Mar 18 2014

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ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Physics and Astronomy(all)

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