Structural and Vibrational Energies at Surfaces and Interfaces
Experimental studies of surfaces and interfaces are extremely difficult, and results are often ambiguous. Ab-initio theoretical methods for calculating the electronic contributions to the bonding energy of such systems have been developed over the past decade. By studying the dependence of this energy on atomic geometry, it has been possible to resolve many experimental ambiguities and understand some general trends. I'll discuss the development of these methods, and several applications. These will include the vibrational spectra of hydrogen chemisorbed on transition metals, and the structure of epitaxial silicon-silicide interfaces.