Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 10, Issue 21, Pages 6701-6705Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.9b02815
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Funding
- Olle Engkvist Byggmastare foundation [189-0223]
- Ministry of Education and Science of Ukraine [0117U003908]
- Project Multiphysics Modeling of Molecular Materials [SNIC 2018-2-38]
- Russian Science Foundation [19-73-10015]
- Academy of Finland [1325369]
- Tomsk Polytechnic University Competitiveness Enhancement Program [VIU-RSCABS-142/2019]
- Russian Science Foundation [19-73-10015] Funding Source: Russian Science Foundation
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Cyclo[18]carbon (C-18) 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 Huckel 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.
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