Show simple item record

dc.contributor.authorAlvarez-Thon L.
dc.contributor.authorInostroza-Pino N.
dc.date.accessioned2020-09-02T22:11:12Z
dc.date.available2020-09-02T22:11:12Z
dc.date.issued2018
dc.identifier10.1002/jcc.25170
dc.identifier.citation39, 14, 862-868
dc.identifier.issn01928651
dc.identifier.urihttps://hdl.handle.net/20.500.12728/3553
dc.descriptionThis study reports the spin–orbit effects on the aromaticity of the N-5, P-5, As-5, Sb-5, Bi-5, and Mc-5 anionic clusters via the magnetically induced current-density method. All-electron density functional theory (DFT) calculations were carried out using the four-component Dirac-Coulomb (DC) hamiltonian, including scalar and spin–orbit relativistic effects. The magnetic index of aromaticity was calculated by numerical integration over the current flow between two atoms in the pentagonal ring. These values were compared to the spin-free values (spin–orbit coupling switched off), in order to assess the spin–orbit effect on aromaticity. It was found that in the heavy anions, Bi-5, and Mc-5, there is a significant influence of the spin–orbit coupling. © 2018 Wiley Periodicals, Inc. © 2018 Wiley Periodicals, Inc.
dc.language.isoen
dc.publisherJohn Wiley and Sons Inc.
dc.subjectaromaticity
dc.subjectcurrent density
dc.subjectheavy elements
dc.subjectmoscovium
dc.subjectrelativistic effects
dc.subjectspin–orbit
dc.subjectAromatization
dc.subjectChemical elements
dc.subjectCurrent density
dc.subjectHamiltonians
dc.subjectRelativity
dc.subjectAromaticities
dc.subjectHeavy elements
dc.subjectMoscovium
dc.subjectRelativistic effects
dc.subjectSpin orbits
dc.subjectDensity functional theory
dc.subjectarticle
dc.subjectcontrolled study
dc.subjectcurrent density
dc.subjectdensity functional theory
dc.titleSpin–orbit effects on magnetically induced current densities in the M5− (M=N,P,As,Sb,Bi,Mc) clusters
dc.typeArticle


Files in this item

Thumbnail

This item appears in the following Collection(s)

Show simple item record