Comparison of Au Nanocrystals Predicted Using the Linear Combination of Atomic Orbitals and Plane Waves

We explored the configuration space of Au nanocrystals by using point group symmetry. For Au nanocrystals whose size is equal to or less than six atoms, linear combination of atomic orbitals (LCAO) was used to relax the structure and compare with plane-wave calculations. In general, the predicted shape and stability of nanocrystals were consistent, but the optimized bond lengths were longer in LCAO calculations. Similar to nanocrystals, the optimized lattice constant of the face-centered cubic Au was smaller in the plane-wave calculation. The structure and stability of Ag nanocrystals were also investigated using both methods.