Spotting Local Environments in Self-Assembled Monolayer-Protected Gold Nanoparticles
Cristian Gabellini, Maria Şologan, Elena Pellizzoni, Domenico Marson, Mario Daka, Paola Franchi, Luca Bignardi, Stefano Franchi, Zbyšek Posel, Alessandro Baraldi, Paolo Pengo, Marco Lucarini, Lucia Pasquato, Paola Posocco
Abstract
information and minimal user intervention. In addition, the computational results coupled with experimental electron spin resonance measurements prove that is possible to have more than one local environment inside SAMs, being the thickness of the organic shell and solvation primary factors in the determining number and nature of multiple coexisting environments. These indications are extended to complex mixed hydrophilic-hydrophobic SAMs. This work demonstrates that it is possible to spot and compare local molecular environments in SAM-AuNPs exploiting atomistic machine-learning approaches, establishes ground rules to control them, and holds the potential for the rational design of O-I nanomaterials instructed from data.