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Cyclo[18]carbon :
Cyclo[18]carbon : Insight into Electronic Structure, Aromaticity, and Surface Coupling
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- Baryshnikov, Gleb V. (författare)
- KTH,Teoretisk kemi och biologi,Bohdan Khmelnytsky Natl Univ, Dept Chem & Nanomat Sci, UA-18031 Cherkassy, Ukraine
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- Valiev, Rashid R. (författare)
- Natl Res Tomsk Polytech Univ, Res Sch Chem & Appl Biomed Sci, Lenin Ave 30, Tomsk 634050, Russia.;Univ Helsinki, Fac Sci, Dept Chem, FIN-00014 Helsinki, Finland.
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- Kuklin, Artem V. (författare)
- KTH,Teoretisk kemi och biologi,Siberian Fed Univ, Div Theoret Phys & Wave Phenomena, 79 Svobodniy Av, Krasnoyarsk 660041, Russia
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- Sundholm, Dage (författare)
- Univ Helsinki, Fac Sci, Dept Chem, FIN-00014 Helsinki, Finland.
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- Ågren, Hans (författare)
- KTH,Teoretisk kemi och biologi,Henan Univ, Coll Chem & Chem Engn, Kaifeng 475004, Henan, Peoples R China
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(creator_code:org_t)
- 2019-10-14
- 2019
- Engelska.
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Ingår i: The Journal of Physical Chemistry Letters. - : AMER CHEMICAL SOC. - 1948-7185. ; 10:21, s. 6701-6705
- Relaterad länk:
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https://helda.helsin...
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- 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.
Ämnesord
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
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