Advanced Search

Show simple item record

dc.contributor.authorÖzen, Alimet Sema
dc.contributor.authorAkdeniz, Zehra
dc.contributor.authorPastore, G.
dc.contributor.authorRuberto, R.
dc.contributor.authorTosi, M. P.
dc.date.accessioned2021-06-05T19:56:05Z
dc.date.available2021-06-05T19:56:05Z
dc.date.issued2015
dc.identifier.issn0031-9104
dc.identifier.issn1029-0451
dc.identifier.urihttps://doi.org/10.1080/00319104.2014.983922
dc.identifier.urihttps://hdl.handle.net/20.500.12960/138
dc.description0000-0002-1307-5349en_US
dc.description0000-0001-9430-4096en_US
dc.descriptionWOS:000346837700001en_US
dc.description.abstractWe report density-functional calculations, carried out in a quantum-chemical approach using localised-Gaussians expansions of the Kohn-Sham orbitals, for metal dihalides trimers (MX2)(3), where X=Cl, Br, or I and M=Zn, Cd, or Hg. The reliability of the method and the relevance of relativistic terms are assessed by comparisons with previous results on bond lengths in the monomer and dimer of these compounds. In a viewpoint regarding the trimer as a possible structural component of expanded liquid states and of compressed gaseous states, we stress the character of the local coordination of the metal ion in the ground state as being of a distorted tetrahedral type in the case of the trimer of the Zn and Cd dihalides and of a twofold type in the Hg dihalides. We also discuss the presence of metastable and unstable structures at higher energies and the quantum-chemical topology of the trimer.en_US
dc.description.sponsorshipUniversita degli Studi di Trieste (Finanziamento di Ateneo per progetti di ricerca scientifica) [FRA2012]en_US
dc.description.sponsorshipGP acknowledges financial support from Universita degli Studi di Trieste (Finanziamento di Ateneo per progetti di ricerca scientifica - FRA2012).en_US
dc.language.isoengen_US
dc.publisherTaylor & Francis Ltden_US
dc.relation.ispartofPhysics and Chemistry on Liquidsen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectClustersen_US
dc.subjectMolten Saltsen_US
dc.subjectMetal Dihalidesen_US
dc.titleStructure of trimers of group-2B metal dihalides from relativistic density-functional calculationsen_US
dc.typearticleen_US
dc.departmentDenizcilik Fakültesi, Deniz Ulaştırma İşletme Mühendisliği Bölümüen_US
dc.departmentFen Edebiyat Fakültesi, Fizik Bölümüen_US
dc.department-temp[Ozen, A. S.; Akdeniz, Z.] Piri Reis Univ, Fac Sci & Letters, TR-34940 Istanbul, Turkey; [Pastore, G.; Ruberto, R.] Univ Trieste, Dipartimento Fis, I-34151 Trieste, Italy; [Tosi, M. P.] Scuola Normale Super Pisa, I-56126 Pisa, Italyen_US
dc.contributor.institutionauthorÖzen, Alimet Sema
dc.contributor.institutionauthorAkdeniz, Zehra
dc.identifier.doi10.1080/00319104.2014.983922
dc.identifier.volume53en_US
dc.identifier.issue1en_US
dc.identifier.startpage1en_US
dc.identifier.endpage9en_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US


Files in this item

Thumbnail

This item appears in the following Collection(s)

Show simple item record