DFT investigation of the interaction of gold nanoclusters with poly(amidoamine) PAMAM G0 dendrimer

Abstract The interaction between PAMAM G0 and gold nanoclusters Au n ( n  = 2, 4, 6, and 8) was studied theoretically at DFT level. Different coordination sites were explored, including internal and superficial coordination. All stable complexes exhibited external interaction with the amine or carbonyl site, while the core site coordination was not favored. The more stable binding of Au n was registered with the terminal amine group, while the binding at the amide site was relatively weaker. The vertical first ionization potential, electron affinity, Fermi level, and the HOMO–LUMO gap of PAMAM and Au n –PAMAM G0 complexes were also analyzed.