First-principles atomistic Wulff constructions for gold nanoparticles

TL;DR

This paper combines quantum-mechanical DFT calculations with Wulff construction to predict equilibrium shapes of gold nanoparticles, aligning well with experiments and exploring effects like encapsulation and CO adsorption.

Contribution

It introduces a first-principles approach linking DFT to Wulff construction for accurate nanoparticle shape prediction.

Findings

Predicted gold nanoparticle shapes agree with experimental data

Encapsulation influences nanoparticle equilibrium shape

CO adsorption explains observed shape changes

Abstract

We present a computational study for the equilibrium shape of gold nanoparticles. By linking extensive quantum-mechanical calculations, based on Density-Functional Theory (DFT) to Wulff construction, we predict equilibrium shapes that are in good agreement with experimental observa- tions. We discuss the effect of the interactions between a nanoparticle and the encapsulating material on the equilibrium shape. As an example, we calculate adsorption of CO on several different Au(hkl) and use the results to explain the experimentally observed shape change of Au nanoparticles.