Fast modeling of SAM layers for electronics

Abstract

Self-Assembled Monolayers (SAM) are ordered structures formed by adsorption of an active agent to a solid surface. In general, SAM can be designed to have extreme high functional density. However chemical reactions and perturbations can create variety of structures which are energetically stable. Direct DFT periodic calculations are expensive. We show that extended sampling method combined with dimensionality reduction scheme can be used for identification of preferable adduct conformations obtained under specific thermodynamics conditions at a fraction of the computational cost.