Si(1 1 1) surface functionalized with H-bonded SAM: A theoretical study

In this work we present a theoretical investigation of hydrogenated Si(1 1 1) surface functionalization by means of propyl-urea molecules. The molecules are found to attach at the silicon surface following an exothermic reaction when the coverage is half of a monolayer. Among the possible SAM configuration, we have found that the most favorable is the one maximizing H-bond interaction between the organic monomers.