Ab-initio calculations to support ENEA's surface laboratory activities
Francesco BUONOCORE
(ENEA, Centro Ricerche della Casaccia)
Abstract
Ab-initio methods alongside experiments can help drive processes and improve the understanding of the results. In this talk we will show how ab-initio calculations have been used to support research activities in the ENEA's SSPT-PROMAS-MATPRO Laboratory. First case study: the investigation of the interface between graphene, in all its possible hydrogenated configurations, and catalyst metal surface by first-principles calculations can be pivotal to assess the feasibility of direct CVD growth methods for fully hydrogenated graphene (graphane). Moreover, we investigated the effects of the adhesion to copper surface on the magnetic properties of semi-hydrogenated graphene (graphone). Second case study: experimentally some amino acids are evidenced to play a critical role in the adhesion and selectivity on oxide surfaces. Accurate total energy ab-initio calculations have been performed to clarify how the water molecules on the non-polar ZnO surface are able to mediate the adsorption of selected amino acids.
