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The understanding of atomic adsorption on graphene is of high importance formany advanced technologies. Here we present a complete database of the atomicadsorption energies for the elements of the Periodic Table up to the atomicnumber 86 (excluding lanthanides) on pristine graphene. The energies have beencalculated using the projector augmented wave (PAW) method with PBE, long-rangedispersion interaction corrected PBE (PBE+D2, PBE+D3) as well as non-localvdW-DF2 approach. The inclusion of dispersion interactions leads to anexothermic adsorption for all the investigated elements. Dispersioninteractions are found to be of particular importance for the adsorption of lowatomic weight earth alkaline metals, coinage and s-metals (11th and 12thgroups), high atomic weight p-elements and noble gases. We discuss the observedadsorption trends along the groups and rows of the Periodic Table as well somecomputational aspects of modelling atomic adsorption on graphene.

Atomic adsorption on pristine graphene along the Periodic Table of Elements - From PBE to non-local functionals