Development of a charge-perturbed particle-in-a-sphere model for nanoparticle electronic structure

Physical Chemistry Chemical Physics : PCCP
Emilie B Guidez, Christine M Aikens

Abstract

The complex surface structure of gold-thiolate nanoparticles is known to affect the calculated density functional theory (DFT) excitation spectra. However, as the nanoparticle size increases, it becomes impractical to calculate the excitation spectrum using DFT. In this study, a new method is developed to determine the energy levels of the thiolate-protected gold nanoparticles [Au(25)(SR)(18)](-), Au(102)(SR)(44) and Au(144)(SR)(60). A 3 nm thiolate-protected nanoparticle is also modeled. The particle-in-a-sphere model is used to represent the core while the ligands are treated as point charge perturbations. The electronic structures obtained with this model are qualitatively similar to DFT results. The symmetry of the arrangement of the perturbations around the core plays a major role in determining the splitting of the orbitals. The radius chosen to represent the core also affects the orbital splitting. Increasing the number of perturbations around the core shifts the orbitals to higher energies but does not significantly change the band gaps and orbital splitting as long as the symmetrical arrangement of the perturbations is conserved. This model can be applied to any gold nanoparticle with a spherical core, regardless of it...Continue Reading

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Citations

Jul 23, 2013·Journal of the American Chemical Society·Tessa M Carducci, Royce W Murray
Jul 30, 2014·Journal of the American Chemical Society·Tessa M CarducciRoyce W Murray
Jun 24, 2014·Physical Chemistry Chemical Physics : PCCP·Emilie B Guidez, Christine M Aikens
Aug 29, 2014·Nanoscale·Emilie B Guidez, Christine M Aikens
Jun 20, 2012·Physical Chemistry Chemical Physics : PCCP·D Schebarchov, N Gaston
Mar 11, 2020·The Journal of Physical Chemistry. a·Joani Mato, Emilie B Guidez

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