### Resumen

All-electron relativistic density functional calculations are performed to obtain the electronic structure and nucleus-independent chemical shifts (NICS) of D_{5h} pentagonal-bipyramidal (PBP) Cu_{7}^{q} and Ag_{7}^{q} (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 (D_{5h}*) 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 Cu_{7} and Ag_{7} clusters can be regarded as pseudohalogens.

Idioma original | English |
---|---|

Páginas (desde-hasta) | 646-650 |

Número de páginas | 5 |

Publicación | ChemPhysChem |

Volumen | 11 |

N.º | 3 |

DOI | |

Estado | Published - 22 feb 2010 |

### Huella dactilar

### ASJC Scopus subject areas

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

### Citar esto

_{7}

^{q}(M=Cu, Ag, q=1+, 0, 1-) case.

*ChemPhysChem*,

*11*(3), 646-650. https://doi.org/10.1002/cphc.200900714

}

_{7}

^{q}(M=Cu, Ag, q=1+, 0, 1-) case',

*ChemPhysChem*, vol. 11, n.º 3, pp. 646-650. https://doi.org/10.1002/cphc.200900714

**Inside a superatom : The M _{7}^{q} (M=Cu, Ag, q=1+, 0, 1-) case.** / Muñoz-Castro, Alvaro; Carey, Desmond Mac Leod; Arratia-Pérez, Ramiro.

Resultado de la investigación: Article

TY - JOUR

T1 - Inside a superatom

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

AU - Muñoz-Castro, Alvaro

AU - Carey, Desmond Mac Leod

AU - Arratia-Pérez, Ramiro

PY - 2010/2/22

Y1 - 2010/2/22

N2 - 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.

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

UR - http://www.scopus.com/inward/record.url?scp=77049099806&partnerID=8YFLogxK

U2 - 10.1002/cphc.200900714

DO - 10.1002/cphc.200900714

M3 - Article

C2 - 20077458

AN - SCOPUS:77049099806

VL - 11

SP - 646

EP - 650

JO - ChemPhysChem

JF - ChemPhysChem

SN - 1439-4235

IS - 3

ER -

_{7}

^{q}(M=Cu, Ag, q=1+, 0, 1-) case. ChemPhysChem. 2010 feb 22;11(3):646-650. https://doi.org/10.1002/cphc.200900714