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

by Sofiya V Garashchuk, Jingsong J Huang, Bobby G Sumpter, Jacek Jakowski
Publication Type
Book Chapter
Publication Date
Page Numbers
61 to 86
Publisher Name
Publisher Location
New York, New York, United States of America

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