From classical to quantum dynamics of atomic and ionic species interacting with graphene and its analogue

Graphene and its analogues offer a broad range of application opportunities for (opto)-electronics, sensing, catalysis, phase separation, energy conversion storage, etc. Engineering graphene properties often relies on controllable functionalization, defect formation patterning, reactive gas etching. In this chapter, we survey the dynamics using classical quantum-classical methods. We discuss reactivity, scattering, transmission atomic ionic species including Ar cluster ion, H/D, H+/D+ flakes various sizes, focusing atomic-scale motion dissipation pathways involved in forming breaking covalent bonding. Discussions nuclear quantum effects light species, isotopic substitution, methodologies such modeling are also included.