Publication:
Solvation of carbonaceous molecules by para-H2 and ortho-D2clusters. II. Fullerenes

dc.contributor.coauthorCalvo, F.
dc.contributor.departmentDepartment of Chemistry
dc.contributor.kuauthorYurtsever, İsmail Ersin
dc.contributor.schoolcollegeinstituteCollege of Sciences
dc.date.accessioned2024-11-09T12:41:34Z
dc.date.issued2016
dc.description.abstractThe coating of various fullerenes by para-hydrogen and ortho-deuterium molecules has been computationally studied as a function of the solvent amount. Rotationally averaged interaction potentials for structureless hydrogen molecules are employed to model their interaction with neutral or charged carbonaceous dopants containing between 20 and 240 atoms, occasionally comparing different fullerenes having the same size but different shapes. The solvation energy and the size of the first solvation shell obtained from path-integral molecular dynamics simulations at 2 K show only minor influence on the dopant charge and on the possible deuteration of the solvent, although the shell size is largest for ortho-D-2 coating cationic fullerenes. Nontrivial finite size effects have been found with the shell size varying non-monotonically close to its completion limit. For fullerenes embedded in large hydrogen clusters, the shell size and solvation energy both follow linear scaling with the fullerene size. The shell sizes obtained for C-60(+) and C-70(+) are close to 49 and 51, respectively, and agree with mass spectrometry experiments.
dc.description.fulltextYES
dc.description.indexedbyWOS
dc.description.indexedbyScopus
dc.description.indexedbyPubMed
dc.description.issue8
dc.description.openaccessYES
dc.description.publisherscopeInternational
dc.description.sponsoredbyTubitakEuTÜBİTAK
dc.description.sponsorshipCNRS
dc.description.sponsorshipScientific and Technological Research Council of Turkey (TÜBİTAK)
dc.description.versionPublisher version
dc.description.volume145
dc.identifier.doi10.1063/1.4961159
dc.identifier.eissn1089-7697
dc.identifier.embargoNO
dc.identifier.filenameinventorynoIR00969
dc.identifier.issn0021-9612
dc.identifier.quartileQ1
dc.identifier.scopus2-s2.0-84984806927
dc.identifier.urihttps://doi.org/10.1063/1.4961159
dc.identifier.wos383875500025
dc.language.isoeng
dc.publisherAmerican Institute of Physics (AIP) Publishing
dc.relation.ispartofJournal of Chemical Physics
dc.relation.urihttp://cdm21054.contentdm.oclc.org/cdm/ref/collection/IR/id/969
dc.subjectPhysical chemistry
dc.subjectApplied physics
dc.titleSolvation of carbonaceous molecules by para-H2 and ortho-D2clusters. II. Fullerenes
dc.typeJournal Article
dspace.entity.typePublication
local.contributor.kuauthorYurtsever, İsmail Ersin
local.publication.orgunit1College of Sciences
local.publication.orgunit2Department of Chemistry
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