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AbstractAbstract
[en] Highlights: • The aromaticity of all-metal clusters is investigated. • The magnetically-induced current density is calculated in a four-component relativistic formulation. • The relativistic effects on ring current strengths is investigated. • The spin-orbit interaction plays a significant role in aromaticity of heavy-atom systems. We report about the spin-orbit effects on the aromaticity of the , and 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, , there is a significant influence of both scalar and spin-orbit relativistic effects.
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S0009261417300374; Available from http://dx.doi.org/10.1016/j.cplett.2017.01.027; Copyright (c) 2017 Elsevier B.V. All rights reserved.; Country of input: International Atomic Energy Agency (IAEA)
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