Приказ основних података о документу

dc.creatorToprek, Dragan
dc.creatorKoteski, Vasil J.
dc.date.accessioned2018-03-01T16:45:42Z
dc.date.available2018-03-01T16:45:42Z
dc.date.issued2016
dc.identifier.issn2210-271X (print)
dc.identifier.issn1872-7999 (electronic)
dc.identifier.urihttp://vinar.vin.bg.ac.rs/123456789/981
dc.description.abstractThe stability and structure of titanium doped gold clusters (AunTi; n = 1-32) are studied by density functional theory calculations, as implemented in the first principles code SIESTA. The exchange and correlation effects were calculated within the generalized gradient approximation (GGA) parametrized by Perdew, Burke and Ernzerhof (PBE). We used norm conserving Troullier-Martins pseudopotentials for the 10-electron valence configuration of Ti and 11-electron valence configuration of Au. All calculations were spin-polarized. The global energy minimum geometries of the clusters were searched for by using the simulated annealing technique. The stability of the clusters is discussed on the basis of the binding energy per atom, second-order energy difference, vertical ionization potential, vertical electron affinities, HOMO-LUMO energy gap and vibrational frequencies. Based on the simultaneous criteria of high binding energy, high band gap, high vertical ionization potential, and low electron affinity, it is found that Au4Ti and Au14Ti clusters have a higher stability and are candidates for magic clusters, which confirms the already known results from previous works. The new result presented in this paper is that the Au20Ti and Au30Ti clusters have a higher stability too. In general, the clusters with even n are more stable than the clusters with odd n. Most of the clusters with even n are non-magnetic (total magnetic moment is zero). Our results also suggest that only the Au3Ti, Au7Ti and Au8Ti clusters have a planar structure. (C) 2016 Elsevier B.V. All rights reserved.en
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/171023/RS//
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/171018/RS//
dc.relationinfo:eu-repo/grantAgreement/MESTD/Integrated and Interdisciplinary Research (IIR or III)/45018/RS//
dc.rightsclosedAccessen
dc.sourceComputational and Theoretical Chemistryen
dc.subjectTi-doped gold clusteren
dc.subjectab initio calculationsen
dc.subjectElectronic propertiesen
dc.titleAb initio calculations of the structure, energetics and stability of AunTi (n=1-32) clustersen
dc.typearticleen
dcterms.abstractТопрек Драган; Котески Васил Ј.;
dc.citation.volume1081
dc.citation.spage9
dc.citation.epage17
dc.identifier.wos000372679300002
dc.identifier.doi10.1016/j.comptc.2016.02.005
dc.citation.rankM23
dc.identifier.scopus2-s2.0-84958576670


Документи

Thumbnail

Овај рад се појављује у следећим колекцијама

Приказ основних података о документу