Cyclo[18]carbon: Insight into Electronic Structure, Aromaticity, and Surface Coupling

Glib V. Baryshnikov, Rashid R. Valiev, Artem V. Kuklin, Dage Sundholm, Hans Ågren

Research output: Contribution to journalArticle

21 Citations (Scopus)

Abstract

Cyclo[18]carbon (C18) is studied computationally at the density functional theory (DFT) and ab initio levels to obtain insight into its electronic structure, aromaticity, and adsorption properties on a NaCl surface. DFT functionals with a small amount of Hartree-Fock exchange fail to determine the experimentally observed polyyne molecular structure, revealing a cumulene-type geometry. Exchange-correlation functionals with a large amount of Hartree-Fock exchange as well as ab initio CASSCF calculations yield the polyyne structure as the ground state and the cumulene structure as a transition state between the two inverted polyyne structures through a Kekule distortion. The polyyne and the cumulene structures are found to be doubly Hückel aromatic. The calculated adsorption energy of cyclo[18]carbon on the NaCl surface is small (37 meV/C) and almost the same for both structures, implying that the surface does not stabilize a particular geometry.

Original languageEnglish
Pages (from-to)6701-6705
Number of pages5
JournalJournal of Physical Chemistry Letters
Volume10
Issue number21
DOIs
Publication statusPublished - 7 Nov 2019

ASJC Scopus subject areas

  • Materials Science(all)
  • Physical and Theoretical Chemistry

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