Spin-orbit effects on magnetically induced current densities in the M4 2- (M=B,Al,Ga,In,Tl) clusters

Luis Alvarez-Thon, Wilson Caimanque-Aguilar

Research output: Contribution to journalArticlepeer-review

4 Citations (Scopus)

Abstract

We report about the spin-orbit effects on the aromaticity of the B4 2-,Al4 2-,Ga4 2-, In4 2- and Tl4 2- 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 relativistic values for ring current strengths were obtained by numerical integration over the current flow. These values were compared to the scalar relativistic and non-relativistic values, in order to assess the corresponding contributions to aromaticity. It was found that in the heavy cluster, Tl4 2-, there is a significant influence of both scalar and spin-orbit relativistic effects.

Original languageEnglish
Pages (from-to)118-123
Number of pages6
JournalChemical Physics Letters
Volume671
DOIs
Publication statusPublished - 1 Mar 2017
Externally publishedYes

Keywords

  • Aromaticity
  • Current density
  • Spin-orbit

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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