Professor John Head is supported by a grant from the Theoretical and Computational Chemistry Program to perform theoretical studies of surface relaxation and reconstruction using a newly developed cluster embedding algorithm. Surface geometries are frequently modified relative to the bulk properties by interaction with adsorbates. The proposed embedded cluster calculations will treat clusters of a manageable size using standard Hartree Fock techniques while taking edge effects into account by using an extended basis set defined for the embedded cluster space. The equilibrium surface atom positions will be determined by minimizing the embedded cluster energy, while the computational effort of the minimization will be reduced by only evaluating a subset of the cluster atom energy derivatives. %%% A number of important commercial processes depend on the detailed interaction of molecular species with surfaces. Examples include: intermetallic hydrogen storage, the initial stages of oxidation of metal surfaces, and heterogeneous catalysis. All of these processes can benefit substantially from a better theoretical understanding of the interactions of molecular species with surfaces at the molecular level. The techniques which will be developed by Professor Head will help to further elucidate these interactions.
