Calculations of Surface Properties of Crystals.

Abstract : The work proposed for this grant encompassed a program of theoretical investigation of a number of problems in the structure and lattice dynamics of crystal structures, with the aim of developing basic knowledge of surface properties in support of materials technology. Three principal themes characterized the proposed work: (1) An investigation of intrinsic phenomena of structure and vibrations of well-characterized simple, but useful, crystal surfaces--such as ionic crystals and metals; (2) A study of the consequences such intrinsic phenomena have for the interaction with experimental probes used for investigating surfaces--such as infrared adsorption, low-energy electron diffraction, and low-energy molecule scattering; (3) An investigation of the influence of surface structure and dynamics on the interaction of 'foreign' atoms with crystal surfaces in cases for which the foreign atoms are in some sense bound to the surface--as in physical adsorption, desorption, etc.