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

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dc.authoridMaslov, Mikhail/0000-0001-8498-4817
dc.authoridSalem, Mahmoud Ali/0009-0000-4889-4734
dc.authoridKochaev, Aleksey/0000-0002-3521-5891
dc.contributor.authorSalem, Mahmoud A.
dc.contributor.authorKatin, Konstantin P.
dc.contributor.authorKaya, Savas
dc.contributor.authorKochaev, Alexei I.
dc.contributor.authorMaslov, Mikhail M.
dc.date.accessioned2024-10-26T18:10:50Z
dc.date.available2024-10-26T18:10:50Z
dc.date.issued2020
dc.departmentSivas Cumhuriyet Üniversitesi
dc.description.abstractWe 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 C-60 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 C-60 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.description.sponsorshipRFBR [18-32-20139 mol_a_ved]
dc.description.sponsorshipThe reported study was funded by RFBR, according to the research project No. 18-32-20139 mol_a_ved.
dc.identifier.doi10.1016/j.physe.2020.114319
dc.identifier.issn1386-9477
dc.identifier.issn1873-1759
dc.identifier.scopus2-s2.0-85087702291
dc.identifier.scopusqualityQ2
dc.identifier.urihttps://doi.org/10.1016/j.physe.2020.114319
dc.identifier.urihttps://hdl.handle.net/20.500.12418/30399
dc.identifier.volume124
dc.identifier.wosWOS:000571146700013
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofPhysica E-Low-Dimensional Systems & Nanostructures
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectDoped fullerenes
dc.subjectFunctionalized fullerenes
dc.subjectDensity functional theory
dc.titleInteraction of dopants and functional groups adsorbed on the carbon fullerenes: Computational study
dc.typeArticle

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