Ligand-protected gold nanoparticles show unique optical properties that may be understood by analyzing their electronic structure. However, DFT calculations are not currently achievable on large systems (several hundreds of atoms).  A charge-perturbed particle in a sphere (CP-PIS) model is developed to determine the orbitals and orbital energies of spherical systems with radii of several nanometers at very low computational cost. A spherical well is used to represent the core and the ligands are treated as point charge perturbations. First-order degenerate perturbation theory is used to determine the effect of the ligands on the PIS energy levels. The model shows good agreement with DFT on the small gold-thiolate systems Au25(SH)18- , Au102(SH)44 and Au144(SH)60. This model is also used to determine the density of states spectrum of a fictitious 3 nm nanoparticle protected by ninety-six Au(SH)2 perturbing units spread out uniformly around the core.

Calculating the electronic structure of spherical ligand-protected gold nanoparticles using a charge-perturbed particle in a sphere model

244th National Meeting (2012)

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