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

Resultado de la investigación: Article

3 Citas (Scopus)

Resumen

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.

Idioma originalEnglish
Páginas (desde-hasta)118-123
Número de páginas6
PublicaciónChemical Physics Letters
Volumen671
DOI
EstadoPublished - 1 mar 2017
Publicado de forma externa

Huella dactilar

Induced currents
Orbits
Current density
relativistic effects
current density
scalars
orbits
Hamiltonians
ring currents
numerical integration
Density functional theory
Carrier concentration
density functional theory

ASJC Scopus subject areas

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

Citar esto

Alvarez-Thon, Luis ; Caimanque-Aguilar, Wilson. / Spin-orbit effects on magnetically induced current densities in the M4 2- (M=B,Al,Ga,In,Tl) clusters. En: Chemical Physics Letters. 2017 ; Vol. 671. pp. 118-123.
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Spin-orbit effects on magnetically induced current densities in the M4 2- (M=B,Al,Ga,In,Tl) clusters. / Alvarez-Thon, Luis; Caimanque-Aguilar, Wilson.

En: Chemical Physics Letters, Vol. 671, 01.03.2017, p. 118-123.

Resultado de la investigación: Article

TY - JOUR

T1 - Spin-orbit effects on magnetically induced current densities in the M4 2- (M=B,Al,Ga,In,Tl) clusters

AU - Alvarez-Thon, Luis

AU - Caimanque-Aguilar, Wilson

PY - 2017/3/1

Y1 - 2017/3/1

N2 - 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.

AB - 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.

KW - Aromaticity

KW - Current density

KW - Spin-orbit

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