A charge-perturbed particle-in-a-sphere model is developed to calculate the electronic structure of spherical ligand-protected gold nanoparticles. Such calculations can help us understand the unique optical properties of these systems but cannot currently be achieved on large nanoparticles (several nanometers diameter) with density functional theory (DFT) due to high computational cost. In this model, the core of the nanoparticle is treated as a spherical well and the ligands are treated as point charges. First-order degenerate perturbation theory is used to calculate the energy of interaction of the ligands with the core. The zeroth-order orbitals may also be determined.  This model was tested on thiolate-protected gold nanoparticles Au25(SR)18-, Au102(SR)44 and Au144(SR)60 and good qualitative agreement with DFT was obtained. A 3nm particle was also modeled since it cannot currently be investigated with DFT. This new method can be applied to large nanoparticles (diameter of several nanometers) with any type of ligand.

Development of a charge-perturbed particle in a sphere model for electronic structure calculations of ligand-protected gold nanoparticles

244th National Meeting (2012)

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