Fig. 5.

Calculations on Au–ligand model systems. (A) Density of electronic states as a function of energy for the Au slabs passivated with amines and thiolates (Right). Note that the aminated and thiolated clusters have different state density at the Fermi level (0 eV). Each surface atom on the Au slab is bound to a ligand, such that each cluster in the simulation has the same number of ligands. (B) Calculated electronic heat capacities for the ligated Au slabs in A reproduce the linear dependence of heat capacity on temperature predicted by Eq. 5, as well as a dependence of the electronic heat capacity on the electronic DOS at the Fermi level of the Au NP–ligand system.