Reconstruction and structural transition at metal/diamond interfaces

Abstract

Abstract Based on density-functional calculations, interfacial reconstruction and structural transition at diamond(111)/M/copper (M = Ag, Cu, Ni, Co) interfaces are studied by analyzing the atomistic structures of the interfaces. Tuning the strength of chemical bonds across the interfacial plane (out-of-plane), we show that interfacial reconstruction happens as a result of competition between the out-of-plane chemical bonds and the in-plane bonds within the diamond substrate. A relatively weak out-of-plane bond may easily lead to reconstruction of interfacial structures. A structural transition from one-dangling-bond- to three-dangling-bond-terminated interface is also observed as the out-of-plane bond is sufficiently strong, which leads to a dramatic enhancement of the adhesion of the interface.