Cyclo[18]carbon: Insight into Electronic Structure, Aromaticity, and Surface Coupling; Journal of Physical Chemistry Letters; Vol. 21, iss. 10
| Parent link: | Journal of Physical Chemistry Letters Vol. 21, iss. 10.— 2019.— [P. 6701-6705] |
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| Müşterek Yazar: | |
| Diğer Yazarlar: | , , , , |
| Özet: | Title screen 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 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. Режим доступа: по договору с организацией-держателем ресурса |
| Dil: | İngilizce |
| Baskı/Yayın Bilgisi: |
2019
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| Konular: | |
| Online Erişim: | https://doi.org/10.1021/acs.jpclett.9b02815 |
| Materyal Türü: | MixedMaterials Elektronik Kitap Bölümü |
| KOHA link: | https://koha.lib.tpu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=661032 |
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| 200 | 1 | |a Cyclo[18]carbon: Insight into Electronic Structure, Aromaticity, and Surface Coupling |f G. V. Baryshnikov [et al.] | |
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| 300 | |a Title screen | ||
| 330 | |a 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 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. | ||
| 333 | |a Режим доступа: по договору с организацией-держателем ресурса | ||
| 461 | |t Journal of Physical Chemistry Letters | ||
| 463 | |t Vol. 21, iss. 10 |v [P. 6701-6705] |d 2019 | ||
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| 701 | 1 | |a Baryshnikov |b G. V. |g Gleb Vladimirovich | |
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