Imaging Dihydrogen Bond‐Driven Assembly of Borazine on Au(111)

Abstract

Dihydrogen bonding is a peculiar type of attractive interaction occurring between a partially positively charged hydrogen atom and a partially negatively charged hydrogen atom. Borazine represents a prototypical molecule exhibiting dihydrogen bonding in both gas phase, as well as in its crystalline form. For borazine assemblies on solid surfaces, a direct observation and characterization of dihydrogen bonding has remained elusive, possibly due to an intricate interplay of substrate‐molecule and intermolecular interactions. Here we present evidence of dihydrogen bonding occurring in borazine assemblies on a Au(111) surface. By means of low‐temperature scanning tunneling microscopy, we unveiled distinct configurations, exhibiting single and double dihydrogen bonding. Density functional theory calculations elucidate the interplay between substrate adsorption and intermolecular interactions to stabilize the formation of borazine dimers on Au(111), being the building blocks for the formation of larger assemblies.