A CHEMICAL AND THEORETICAL APPROACH TO BONDING AT SURFACES

An account is given of the analysis of bonding of small molecules to metal surfaces, exemplified by acetylene. The problem is of how to return from completely delocalized two-dimensionally periodic calculations to the local, chemical actions. Various analytical tools, such as partitions of die density of states, a fragment molecular orbital approach, and a bond index in the solid state-the COOP, or crystal orbital overlap population-allow this. One can construct interaction diagrams for surface bonding, just as for discrete molecules, and so see the similarities (and the differences) between bonding in molecules and on surfaces.