Cyclo [18] carbon: Insight into Electronic Structure, Aromaticity, and Surface Coupling
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URI (для ссылок/цитирований):
https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.9b02815https://elib.sfu-kras.ru/handle/2311/142804
Автор:
Glib, V Baryshnikov
Rashid, R Valiev
Artem, V Kuklin
Dage, Sundholm
Hans, Ågren
Коллективный автор:
Научно-исследовательская часть
Дата:
2019-11Журнал:
Journal of Physical Chemistry LettersКвартиль журнала в Scopus:
Q1Квартиль журнала в Web of Science:
Q1Библиографическое описание:
Glib, V Baryshnikov. Cyclo [18] carbon: Insight into Electronic Structure, Aromaticity, and Surface Coupling [Текст] / V Baryshnikov Glib, R Valiev Rashid, V Kuklin Artem, Sundholm Dage, Ågren Hans // Journal of Physical Chemistry Letters. — 2019. — Т. 10 (№ 21). — С. 6701-6705Аннотация:
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.