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Electronic Structure of Atoms02:28

Electronic Structure of Atoms

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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...
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Updated: Oct 29, 2025

A Rapid and Quantitative Fluorimetric Method for Protein-Targeting Small Molecule Drug Screening
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Toward quantitative electronic structure in small gold nanoclusters.

Jonathan W Fagan1, K L Dimuthu M Weerawardene2, Anthony Cirri1

  • 1Department of Chemistry, Stony Brook University, Stony Brook, New York 11794-3400, USA.

The Journal of Chemical Physics
|July 9, 2021
PubMed
Summary
This summary is machine-generated.

Researchers compared computational and experimental electronic spectra for gold nanoclusters (AuNCs). They successfully assigned transitions for Au8(PPh3)7 2+ and validated the superatomic model for these small, aspherical clusters.

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Area of Science:

  • Nanomaterials Science
  • Computational Chemistry
  • Spectroscopy

Background:

  • Ligand-protected gold nanoclusters (AuNCs) possess unique electronic structures.
  • Accurate electronic structure descriptions are crucial but challenging to experimentally verify.
  • Existing models like the superatomic model provide qualitative understanding.

Purpose of the Study:

  • To evaluate the accuracy of computational methods for predicting AuNC electronic structures.
  • To assign electronic transitions in experimental spectra of specific AuNCs.
  • To validate the applicability of the superatomic model to small, aspherical AuNCs.

Main Methods:

  • Time-dependent density functional theory (TD-DFT) calculations of electronic absorption spectra.
  • Comparison of computed spectra with high-resolution experimental spectra.
  • Particle-in-a-box analysis for modeling superatomic cores.

Main Results:

  • Computed spectra for Au8(PPh3)7 2+ matched experimental data after scaling, enabling transition assignments.
  • Calculations for Au9(PPh3)8 3+ isomers did not match experimental data, suggesting potential issues or new isomers.
  • Particle-in-a-box modeling reproduced experimental transitions and provided core size/shape estimates.

Conclusions:

  • TD-DFT, with corrections, can accurately predict electronic spectra for certain AuNCs.
  • The superatomic model remains valid for describing the electronic properties of small, aspherical AuNCs.
  • Further investigation is needed for the electronic structure of Au9(PPh3)8 3+.