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Related Concept Videos

Valence Bond Theory02:42

Valence Bond Theory

Coordination compounds and complexes exhibit different colors, geometries, and magnetic behavior, depending on the metal atom/ion and ligands from which they are composed. In an attempt to explain the bonding and structure of coordination complexes, Linus Pauling proposed the valence bond theory, or VBT, using the concepts of hybridization and the overlapping of the atomic orbitals. According to VBT, the central metal atom or ion (Lewis acid) hybridizes to provide empty orbitals of suitable...
Valence Bond Theory and Hybridized Orbitals02:38

Valence Bond Theory and Hybridized Orbitals

According to valence bond theory, a covalent bond results when: (1) an orbital on one atom overlaps an orbital on a second atom, and (2) the single electrons in each orbital combine to form an electron pair. The strength of a covalent bond depends on the extent of overlap of the orbitals involved. Maximum overlap is possible when the orbitals overlap on a direct line between the two nuclei.
A σ bond (single bond in a Lewis structure) is a covalent bond in which the electron density is...
Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

Crystal Field Theory
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
The Aufbau Principle and Hund's Rule03:02

The Aufbau Principle and Hund's Rule

To determine the electron configuration for any particular atom, we can build the structures in the order of atomic numbers. Beginning with hydrogen, and continuing across the periods of the periodic table, we add one proton at a time to the nucleus and one electron to the proper subshell until we have described the electron configurations of all the elements. This procedure is called the aufbau principle, from the German word aufbau (“to build up”). Each added electron occupies the subshell of...
Atomic Orbitals02:44

Atomic Orbitals

An atomic orbital represents the three-dimensional regions in an atom where an electron has the highest probability to reside. The radial distribution function indicates the total probability of finding an electron within the thin shell at a distance r from the nucleus. The atomic orbitals have distinct shapes which are determined by l, the angular momentum quantum number. The orbitals are often drawn with a boundary surface, enclosing densest regions of the cloud.
Electron Configurations02:46

Electron Configurations

Electron configurations and orbital diagrams can be determined by applying the Aufbau principle (each added electron occupies the subshell of lowest energy available), Pauli exclusion principle (no two electrons can have the same set of four quantum numbers), and Hund’s rule of maximum multiplicity (whenever possible, electrons retain unpaired spins in degenerate orbitals).
The relative energies of the subshells determine the order in which atomic orbitals are filled (1s, 2s, 2p, 3s, 3p, 4s,...

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Energy Dispersive X-ray Tomography for 3D Elemental Mapping of Individual Nanoparticles
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Geometric Nonuniformity Localizes Valence Orbitals in Gold Clusters: Case Study on [Au23(SC6H11)16].

Yosuke Asami1, Shun Ito1, Kiichirou Koyasu1

  • 1Department of Chemistry, Graduate School of Science, The University of Tokyo, Bunkyo-ku, Tokyo, Japan.

Angewandte Chemie (International Ed. in English)
|May 23, 2026
PubMed
Summary

Geometric nonuniformity in gold clusters ([Au23(SC6H11)16]-) causes electronic localization. This localization explains their higher light absorption compared to uniform gold superatoms.

Keywords:
density functional theory calculationsgold cluster compoundsjellium modelphotoelectron spectroscopysuperatom network

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Area of Science:

  • Quantum Chemistry
  • Materials Science
  • Nanotechnology

Background:

  • Monolayer-protected gold clusters exhibit unique electronic properties.
  • The structure-property relationship in gold clusters is crucial for their applications.

Purpose of the Study:

  • To investigate the impact of geometric nonuniformity on the electronic structure of [Au23(SC6H11)16]-.
  • To understand the electronic localization in gold clusters and its effect on optical properties.

Main Methods:

  • Anion photoelectron spectroscopy (PES) was employed to probe valence orbitals.
  • Density functional theory (DFT) calculations were performed to model electronic structures.

Main Results:

  • The electronic structure of Au23- with a nonuniform Au13 core is best described by localized orbitals on Au3/Au4 units, not the jellium model.
  • A hypothetical uniform Au13 core cluster is well-described by the jellium model.
  • Geometric nonuniformity directly causes electronic localization in Au23-.

Conclusions:

  • The localized electronic structure of Au23- accounts for its significantly larger molar absorption coefficient.
  • Geometric disorder in gold cluster cores plays a critical role in their electronic and optical behavior.