Ab initio calculations for graphene derivatives and bio/inorganic materials: recent updates at NanoItaly 2015

I will bring the following technical contribution on  September 23,Wednesday, during the session IV.4 ‘Molecular dynamics and atomistic simulation ‘ ( 11:20-13:15)   of the NanoItaly 2015 Conference taking place on 21-24 September in Rome.

Ab-initio calculations to support ENEA’s surface laboratory activities

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 of biomolecules 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.

In this event I will present for the first time the results recently published in “Adsorption of Modified Arg, Lys, Asp, and Gln to Dry and Hydrated ZnO Surface: A Density Functional Theory Study”  – F. Buonocore, C. Arcangeli, F. Gala, G. Zollo and M. Celino, The Journal of Physical Chemistry B 119 (35), pp 11791–11797 (2015).

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