Even though these and further findings are consistent with expectations, other experimental observations, such as the strong dependence of the interparticle distance on the chain length of the alkanemonothiol ligands could not be reproduced. This indicates that a united-atom approach in combination with Lennard-Jones potentials may not describe the structure of alkanemonothiol capped GNPs correctly. Therefore, we use fully atomistic simulations in this work to simulate the GNP interfaces.