Tight-binding-based empirical potentials: Molecular dynamics of wafer bonding

Molecular dynamics simulations using tight-binding methods or based on an empirical potential derived from the tight-binding approximation have been employed to describe atomic interactions at interfaces created by the macroscopic wafer bonding process. The bond order potentials including π-bonds are used to predict the interaction of diamond wafer surfaces: strong covalent bonding is possible for flat and clean C(0 0 1)-2×1 surfaces under ultrahigh vacuum (UHV) conditions and at room temperature, C(1 1 1)-2×1 surfaces will bond very weakly and debond already at moderate temperatures.