In silico design of advanced graphene-based nanodevices

The outstanding properties of graphene (unique electronic features, exceptional resistance to tension and flexibility, and huge surface-to-mass ratio) stem from a peculiar combination of structure, electronic configuration and symmetry, and already manifest at the nano-scale, making it an interesting material for a number of advanced applications. In the green economy field for instance, disordered nanoporous graphene based materials of different porosity can be used to store hydrogen or sort CO2 , and are considered as electrodes for supercaps and batteries and in devices for advanced nano-tronics. Very recently, allotropes of graphene such as carbon nanotubes and fullerenes were considered as substrates for advanced applications, namely quantum computing and neutrinos detection [7] exploiting the encapsulation and isolation of single atoms and isotopes. By means of multi-scale molecular dynamics simulation combining ab initio techniques with reactive empirical force fields, we explored the properties of the different allotropic forms of graphene, in order to derive quantitative relationship between structure and property of interest (e.g. adsorption capability, fluid diffusivity, electronic conductivity), and aid the material optimization for the given application.