Abstract
We report about the spin-orbit effects on the aromaticity of the B42-,Al42-,Ga42-, In42- and Tl42- 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, Tl42-, there is a significant influence of both scalar and spin-orbit relativistic effects.
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