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dc.creatorArmaković, Stevan
dc.creatorArmaković, Sanja J.
dc.creatorŠetrajčić, Jovan P.
dc.creatorJaćimovski, Stevo
dc.creatorHolodkov, Vladimir
dc.date.accessioned2019-03-21T16:05:19Z
dc.date.available2019-03-21T16:05:19Z
dc.date.issued2014
dc.identifier.issn1610-2940
dc.identifier.urihttp://jakov.kpu.edu.rs/handle/123456789/616
dc.description.abstractDensity functional theory calculations were used in the theoretical investigation of the adsorption properties of sumanene towards molecules considered as common air pollutants: CO, CO2 and NH3. The insignificant perturbation of sumanene after adsorption and the adsorption energies obtained indicate a physisorption mechanism. It was shown that, contrary to carbon nanotubes, sumanene is able to adsorb CO molecules, and that adsorption of CO2 by sumanene is stronger than adsorption of CO2 by C-60. To better understand the adsorption characteristics of sumanene, density of states and natural bond order analyses were performed, which showed that chemical interactions exist and that these are more important mostly on the convex side. Better adsorption properties were obtained for the concave side as adsorption is dictated by physisorption mechanisms due to the specific bowl-shaped geometry of sumanene, because of which more negative charge is located precisely on the concave side. Molecular electrostatic potential surfaces were also used in order to better locate the adsorption sites and gain additional details about adsorption.en
dc.publisherSpringer, New York
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/171039/RS//
dc.rightsrestrictedAccess
dc.sourceJournal of molecular modeling
dc.subjectSumaneneen
dc.subjectAdsorptionen
dc.subjectDOS/OPDOSen
dc.subjectNBO and MEP analysisen
dc.subjectDFTen
dc.titleSumanene and its adsorption properties towards CO, CO2 and NH3 moleculesen
dc.typearticle
dc.rights.licenseARR
dcterms.abstractЈаћимовски, Стево; Шетрајчић, Јован П.; Aрмаковић, Стеван; Aрмаковић, Сања Ј.; Холодков, Владимир;
dc.citation.volume20
dc.citation.issue4
dc.citation.other20(4): -
dc.citation.rankM22
dc.identifier.doi10.1007/s00894-014-2170-3
dc.identifier.rcubconv_1112
dc.identifier.scopus2-s2.0-84898781876
dc.identifier.wos000334934900048
dc.type.versionpublishedVersion


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