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Interaction of dopants and functional groups adsorbed on the carbon fullerenes: Computational study

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dc.contributor.authorKaya, S.
dc.contributor.authorKochaev, A. I.
dc.contributor.authorSalem, M. A.
dc.contributor.authorKatin, K. P.
dc.contributor.authorMaslov, M. M.
dc.contributor.authorКатин, Константин Петрович
dc.contributor.authorМаслов, Михаил Михайлович
dc.date.accessioned2024-11-26T14:44:29Z
dc.date.available2024-11-26T14:44:29Z
dc.date.issued2020
dc.description.abstract© 2020 Elsevier B.V.We apply density functional theory to study the effective interaction between dopant atoms (B, N, Si, P) and functional groups (H, F, Cl, OH) on the surface of carbon fullerenes. Both dopant atoms and functional groups strongly interact through the carbon cage even in diametrically opposite positions. Interaction energies distribute in a wide range from 0.1 to 2 eV and non-monotonically depend on fullerene size and distance between dopants or functional groups. Such interaction cannot be described as a simple Coulomb repulsion or sum of dopants binding energies and cage strain energy. We identify some general trends in relative positions of dopants or functional groups in low-energy isomers. Para position of two functional groups is the most feasible for C60 and larger cages. For lower fullerenes, ortho or other spaced positions may be more preferable. The interaction of foreign atoms embedded into the carbon cages is more complicated. The best relative positions intricately depend on the cage size and chemical nature of dopants. As a rule, ortho and para locations are feasible for C60 and larger cages. However, some exceptions are observed. The effect of thermal vibrations on the considered interactions in doped or functionalized fullerenes is negligible in the temperature range from 300 to 1000 K.
dc.identifier.citationInteraction of dopants and functional groups adsorbed on the carbon fullerenes: Computational study / Kaya, S. [et al.] // Physica E: Low-Dimensional Systems and Nanostructures. - 2020. - 124. - 10.1016/j.physe.2020.114319
dc.identifier.doi10.1016/j.physe.2020.114319
dc.identifier.urihttps://www.doi.org/10.1016/j.physe.2020.114319
dc.identifier.urihttps://www.scopus.com/record/display.uri?eid=2-s2.0-85087702291&origin=resultslist
dc.identifier.urihttp://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=Alerting&SrcApp=Alerting&DestApp=WOS_CPL&DestLinkType=FullRecord&UT=WOS:000571146700013
dc.identifier.urihttps://openrepository.mephi.ru/handle/123456789/22004
dc.relation.ispartofPhysica E: Low-Dimensional Systems and Nanostructures
dc.titleInteraction of dopants and functional groups adsorbed on the carbon fullerenes: Computational study
dc.typeArticle
dspace.entity.typePublication
oaire.citation.volume124
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