Cluster Model of Lateral Graphene-Like Heterostructure: Estimates of Charge Transfer

详细

A simple cluster model is proposed to describe zigzag and armchair contacts of graphene to a hexagonal two-dimensional binary compound adsorbed on a metal substrate. A graphene–boron nitride heterostructure (HS) is studied in detail. Analytical expressions are obtained for the local densities of states and the occupation numbers of contact atoms. The charge transfer for quasi-free HSs is analyzed. The energy of binding of a HS to a metal substrate is estimated.