The drive towards miniaturization and nanotechnology requires understanding and controlling surface polymorphism at a molecular level. Which polymorph forms depends on intricate interaction mechanisms.<br/><br/>In this collaboration between theory and experiment, we present a thorough study of the mechanisms behind the surprisingly diverse experimental surface polymorphs of the homologous series of acenequinones on Ag(111).[1] Using the SAMPLE approach[2], which combines coarse graining, density functional theory and machine learning, allows predicting the energetically most favorable polymorphs.<br/><br/>Analyzing these polymorphs reveals three important driving forces: i) molecule- substrate interactions favor specific adsorption geometries; ii) molecule-molecule interactions favor the formation of densely packed structures; and iii) steric hindrance in part inhibits otherwise beneficial molecular arrangements.

Why are polymorphs of acenequinones on Ag(111) so different?

ACS Spring 2022

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.