Inside a superatom: The M7q (M=Cu, Ag, q=1+, 0, 1-) case

Alvaro Muñoz-Castro, Desmond Mac Leod Carey, Ramiro Arratia-Pérez

Resultado de la investigación: Article

23 Citas (Scopus)

Resumen

All-electron relativistic density functional calculations are performed to obtain the electronic structure and nucleus-independent chemical shifts (NICS) of D5h pentagonal-bipyramidal (PBP) Cu7q and Ag7q (q=1+,0,1) clusters. Scalar and spin-orbit relativistic effects are taken into account at two levels: the two-component zero-order regular approximation (ZORA) Hamiltonian and fully relativistic four-component calculations via the Dirac equation. These clusters are treated by including the spin-orbit effect in the jellium model, within the doublevalued point group (D5h*) establishing the symmetry correlations between the molecular and the atomic spinors given by the full rotation group. These clusters show highly spherical aromaticity, which is suggested to increase the hardness of the superatom. Thus, the calculations suggest that the paramagnetic Cu7 and Ag7 clusters can be regarded as pseudohalogens.

Idioma originalEnglish
Páginas (desde-hasta)646-650
Número de páginas5
PublicaciónChemPhysChem
Volumen11
N.º3
DOI
EstadoPublished - 22 feb 2010

Huella dactilar

Orbits
Point groups
Hamiltonians
Crystal symmetry
Chemical shift
Electronic structure
Density functional theory
Carrier concentration
Hardness
orbits
relativistic effects
Dirac equation
chemical equilibrium
hardness
scalars
electronic structure
nuclei
symmetry
approximation
electrons

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Physical and Theoretical Chemistry

Citar esto

Muñoz-Castro, Alvaro ; Carey, Desmond Mac Leod ; Arratia-Pérez, Ramiro. / Inside a superatom : The M7q (M=Cu, Ag, q=1+, 0, 1-) case. En: ChemPhysChem. 2010 ; Vol. 11, N.º 3. pp. 646-650.
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Inside a superatom : The M7q (M=Cu, Ag, q=1+, 0, 1-) case. / Muñoz-Castro, Alvaro; Carey, Desmond Mac Leod; Arratia-Pérez, Ramiro.

En: ChemPhysChem, Vol. 11, N.º 3, 22.02.2010, p. 646-650.

Resultado de la investigación: Article

TY - JOUR

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T2 - The M7q (M=Cu, Ag, q=1+, 0, 1-) case

AU - Muñoz-Castro, Alvaro

AU - Carey, Desmond Mac Leod

AU - Arratia-Pérez, Ramiro

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AB - All-electron relativistic density functional calculations are performed to obtain the electronic structure and nucleus-independent chemical shifts (NICS) of D5h pentagonal-bipyramidal (PBP) Cu7q and Ag7q (q=1+,0,1) clusters. Scalar and spin-orbit relativistic effects are taken into account at two levels: the two-component zero-order regular approximation (ZORA) Hamiltonian and fully relativistic four-component calculations via the Dirac equation. These clusters are treated by including the spin-orbit effect in the jellium model, within the doublevalued point group (D5h*) establishing the symmetry correlations between the molecular and the atomic spinors given by the full rotation group. These clusters show highly spherical aromaticity, which is suggested to increase the hardness of the superatom. Thus, the calculations suggest that the paramagnetic Cu7 and Ag7 clusters can be regarded as pseudohalogens.

KW - Aromaticity

KW - Cluster compounds

KW - Density functional calculations

KW - Relativistic effects

KW - Superatoms

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