Graphene nanoflakes and fullerenes doped with aluminum: features of Al-C interaction and adsorption characteristics of carbon shell

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dc.authoridMaslov, Mikhail/0000-0001-8498-4817
dc.authoridKatin, Konstantin/0000-0003-0225-5712
dc.contributor.authorKatin, K. P.
dc.contributor.authorKaya, S.
dc.contributor.authorMaslov, M. M.
dc.date.accessioned2024-10-26T18:06:03Z
dc.date.available2024-10-26T18:06:03Z
dc.date.issued2022
dc.departmentSivas Cumhuriyet Üniversitesi
dc.description.abstractThe aluminium-carbon interaction in two core-shell systems (Al-22 nanoparticle coated with graphene nanoflake and Al@C-60 metallofullerene) is investigated within the density functional theory. A set of non-equilibrium configurations of the coated Al-22 nanoparticle is obtained from the ab initio molecular dynamics simulation. The Morse parameters describing the Al-C interaction are fitted based on density functional calculations performed at the B3LYP/6-31G* level of theory. The Grimme's D3 dispersion corrections are added to accurately account for the non-covalent interactions. it is shown that the concave carbon surface interacts much weaker with the nanoparticle and is located further away from it compared to the usually considered convex surfaces. Negligible charge transfer from aluminum core to carbon shell confirms that Al-22 nanoparticle do not change the shell reactivity. in contrast, a single Al atom endohedrally doped C-60 fullerene strongly interacts with the carbon cage and distorts the frontier molecular orbitals and reactivity of the compound. We also compare the hydrogen F..H-O bonds formed between the fluorinated C60F2 or Al@C60F2 cages and niacin drug molecule. We found that Al leads to drastic weakening of this hydrogen bond. We conclude that Al-22 nanoparticle do not change reactivity of the carbon shell, whereas a single Al atom reduces reactivity of the outer fullerene.
dc.description.sponsorshipRussian Science Foundation [20-73-00245]; Russian Science Foundation [20-73-00245] Funding Source: Russian Science Foundation
dc.description.sponsorshipThe presented study was performed with the financial support of the Russian Science Foundation (Grant No. 20-73-00245). Konstantin P. Katin is grateful to DSEPY-RI for the provided computing resources and software, as well as comprehensive support of the presented study.
dc.identifier.doi10.22226/2410-3535-2022-2-148-152
dc.identifier.endpage152
dc.identifier.issn2218-5046
dc.identifier.issn2410-3535
dc.identifier.issue2
dc.identifier.scopus2-s2.0-85132203851
dc.identifier.scopusqualityQ3
dc.identifier.startpage148
dc.identifier.urihttps://doi.org/10.22226/2410-3535-2022-2-148-152
dc.identifier.urihttps://hdl.handle.net/20.500.12418/29333
dc.identifier.volume12
dc.identifier.wosWOS:000811702600013
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherRussian Acad Sciences, Inst Metals Superplasticity Problems
dc.relation.ispartofLetters on Materials
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.subjectaluminum nanoparticle
dc.subjectcramped graphene
dc.subjectMorse potential
dc.subjectdrug delivery
dc.subjectmetallofullcrenes
dc.titleGraphene nanoflakes and fullerenes doped with aluminum: features of Al-C interaction and adsorption characteristics of carbon shell
dc.typeArticle

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