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dc.creatorMitić, Marko
dc.creatorMilovanović, Milan
dc.creatorVeljković, Filip M.
dc.creatorPerić-Grujić, Aleksandra
dc.creatorVeličković, Suzana
dc.creatorJerosimić, Stanka
dc.date.accessioned2021-03-10T14:23:39Z
dc.date.available2021-03-10T14:23:39Z
dc.date.issued2020
dc.identifier.issn0925-8388
dc.identifier.urihttp://TechnoRep.tmf.bg.ac.rs/handle/123456789/4512
dc.description.abstractIn the present paper, the results of combined theoretical and experimental investigation of small non-stoichiometric bromine-doped potassium clusters are reported. Potassium-bromide clusters were obtained by the Knudsen cell combined with surface ionization in the temperature range of 1000-1600 K, and selected by a magnetic sector mass spectrometer. Positive ions of KnBr (n = 3-6) and KnBrn-1 (n = 3-5) clusters were detected for the first time in one set measurement. In order to reveal the geometrical structure of each type of detected cluster, the randomized search algorithm was employed to survey the (Born-Oppenheimer) potential energy surface of both the neutral and cationic KnBr(0,1+) (n = 1-6) and KnBrn-1(0,1+) (n=3 5) clusters, followed by Density functional theory geometry optimizations, and many lowest-energy conformational isomers are presented. From the total electronic energies of clusters computed by the ab initio RCCSD(T)/ECP10MDF(K),cc-pVTZ-PP(Br) method at obtained equilibrium nuclear geometries, the following stability parameters of clusters were computed: their relative energies, the adiabatic and vertical ionization energies, binding energies per atom, and dissociation energies. Both experimental and theoretical results have shown that the title clusters belong to the group of "superalkali" clusters.en
dc.publisherElsevier Science Sa, Lausanne
dc.relationinfo:eu-repo/grantAgreement/MESTD/inst-2020/200146/RS//
dc.rightsrestrictedAccess
dc.sourceJournal of Alloys and Compounds
dc.subjectPotassium-bromine clustersen
dc.subjectSuperalkalien
dc.subjectSurface ionization mass spetrometeren
dc.subjectB3LYPen
dc.subjectRCCSD(T)en
dc.titleTheoretical and experimental study of small potassium-bromide KnBr(0,1+) (n=2-6) and KnBrn-1(0,1+) (n=3-5) clustersen
dc.typearticle
dc.rights.licenseARR
dc.citation.other835: -
dc.citation.rankM21
dc.citation.volume835
dc.identifier.doi10.1016/j.jallcom.2020.155301
dc.identifier.scopus2-s2.0-85084049008
dc.identifier.wos000546685800053
dc.type.versionpublishedVersion


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