Discretized Hybrid Functional Models of Gold Nanoclusters with Mackay Lattice Scaffolding

Gold nanoclusters have been the subject of intense research due to their stability and optoelectronic properties. While large-scale models of gold nanoclusters have been successfully constructed via DFT calculations[2], relativistic interactions within a heavy atom like gold with its spin-orbit interactions have been quite challenging to model[1]. I address such challenges by discretizing the nanoclusters with three-dimensional pixels and modeling their dynamics with a relativistic, time-dependent hybrid functional master equation. Electron number densities are constructed from a sum of spinor pseudo-atomic orbitals arranged with Mackay lattice stacking, and real-time simulations are run at zero and nonzero temperatures. With this model, I aim to gain a deeper understanding of the electronic structure of gold nanocrystals and how they might interact with various quantum systems, such as ligands, networks of other nanoclusters, and molecular chains. Precise modeling of such interactions could pave the way for interesting gold nanocluster technologies, such as quantum sensors and nanocluster molecular junctions.

References: 1. S. Li, T. Miyazaki, and A. Nakata, Physical Chemistry Chemical Physics, 2024, 26, 20251–20260.

2. W. Huang, M. Ji, C.-D. Dong, X. Gu, L.-M. Wang, X. G. Gong and L.-S. Wang, ACS Nano, 2008, 2, 897–904.