A comparative study of the electrostatic potential of fullerene-like structures of Au32 and Au42

By using density functional theory calculations, it is found that the most negative MEP inside the gold cage occurs at the center of the sphere. The largest regions with the most negative MEP outside the sphere are localized in the neighborhood of the bridge sites and the vertex regions of the five-coordinated are more positive. The absolute values of the most negative potentials in both the inner and outer cages as well as the vertex regions of the five-coordinated of Au32 structure are much larger than those of Au42, which means Au32 is preferable for electrophilic attack or nucleophilic processes.