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Electron Configuration of Multielectron Atoms03:26

Electron Configuration of Multielectron Atoms

The alkali metal sodium (atomic number 11) has one more electron than the neon atom. This electron must go into the lowest-energy subshell available, the 3s orbital, giving a 1s22s22p63s1 configuration. The electrons occupying the outermost shell orbital(s) (highest value of n) are called valence electrons, and those occupying the inner shell orbitals are called core electrons. Since the core electron shells correspond to noble gas electron configurations, we can abbreviate electron...
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An atom comprises protons and neutrons, which are contained inside the dense, central core called the nucleus, with electrons present around the nucleus. Taking into account the wave–particle duality of electrons and the uncertainty in position around the nucleus, quantum mechanics provides a more accurate model for the atomic structure. It describes atomic orbitals as the regions around the nucleus where electrons of discrete energy exist, characterized by four quantum numbers:  n, l, ml, and...
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Metallic Solids02:37

Metallic Solids

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Crystal Field Theory
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Atom Probe Tomography Studies on the Cu(In,Ga)Se2 Grain Boundaries
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Inside a superatom: the M7q (M=Cu, Ag, q=1+, 0, 1-) case.

Alvaro Muñoz-Castro1, Desmond Mac-Leod Carey, Ramiro Arratia-Pérez

  • 1Departamento de Ciecias Quimicas, Universidad Andres Bello, Av. Republica 275, Santiago, Chile.

Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|January 16, 2010
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Relativistic calculations reveal that copper and silver clusters exhibit high aromaticity, suggesting they behave like pseudohalogens. This spherical aromaticity may increase the superatom

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Thermochemical Studies of Ni(II) and Zn(II) Ternary Complexes Using Ion Mobility-Mass Spectrometry
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Thermochemical Studies of Ni(II) and Zn(II) Ternary Complexes Using Ion Mobility-Mass Spectrometry

Published on: June 8, 2022

Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Materials Science

Background:

  • Pentagonal-bipyramidal (PBP) clusters are of interest due to their unique electronic structures.
  • Understanding the relativistic effects on these clusters is crucial for accurate electronic structure determination.

Purpose of the Study:

  • To investigate the electronic structure and nucleus-independent chemical shifts (NICS) of D(5h) pentagonal-bipyramidal (PBP) Cu(7)(q) and Ag(7)(q) clusters (q=1+,0,1-).
  • To evaluate the impact of scalar and spin-orbit relativistic effects on these metal clusters.

Main Methods:

  • All-electron relativistic density functional calculations.
  • Two-component zero-order regular approximation (ZORA) Hamiltonian and fully relativistic four-component Dirac equation calculations.
  • Inclusion of spin-orbit effect in the jellium model within the D(5h)* double-valued point group.

Main Results:

  • The calculations determined the electronic structure and NICS for Cu(7)(q) and Ag(7)(q) clusters.
  • Highly spherical aromaticity was observed in these clusters.
  • Paramagnetic Cu(7) and Ag(7) clusters were identified as potential pseudohalogens.

Conclusions:

  • Relativistic effects significantly influence the electronic properties of these PBP metal clusters.
  • The observed spherical aromaticity contributes to the hardness of the superatoms.
  • Cu(7) and Ag(7) clusters exhibit characteristics that allow them to be classified as pseudohalogens.