The effects of a monolayer of C or S impurities on adhesion at MgO/Al and MgO/Ag interfaces were determined from first principles. Impurity effects were found to be substantial, with changes in adhesive energies ranging from 9% to 61%. All adhesion curves accurately obey the universal energy relation. The Harris functional reproduces the self-consistent results well. Given the relative simplicity of the Harris functional, these successful interfacial applications may significantly expand the size and complexity of systems which can be studied.

• Received 28 February 1994

DOI:https://doi.org/10.1103/PhysRevLett.72.4021