Adsorption of atoms (alkali metals) and molecules (atmospheric gases) on graphene-like monolayers: DFT results

Alkali metals can be easily adsorbed on hexagonal BC3 monolayer. DFT calculations shed light on the adsorption energies, interactions between closely situated atoms, and the latters' mobility over the monolayer. Another related topic is adsorption of gas molecules on different layer substrates, BC3 and other related systems. The interest here is selectivity of different substrates towards different molecules. As calculations were done with several ab initio methods in comparison, relative strength of one or the other code is discussed, along with possible sources of errors.
Host: Daniel Sanchez Portal