Atomic band structure effects on resonant scattering of atoms from solid surfaces

Abstract

Bound state resonances related to the band structure of adsorbed atoms and their usefulness for determining the periodic components of atom-solid interaction potential are theoretically investigated. A variety of specular intensity patterns associated with bound state resonances near the Brillouin zone boundaries are exhibited. The (10) and (11̄) bound state resonances give rise to two split specular minima with the splitting depending essentially on v 10 for a fixed beam energy; however, the detailed features are dependent on other periodic components. For incidence along a crystal symmetry direction, symmetrization of basis states not only makes numerical computation very efficient, but also implies that there is only one specular minimum for a pair of bound states which are equivalent by symmetry. The (01) and (10) resonances along and near the x = y direction are presented to illustrate the symmetrization principle. The depth of one of the specular minima decreases and finally vanishes as the symmetry direction is approached. The single specular minimum corresponds to a resonance with the bound state which is a symmetric linear combination of (01) and (10) states in a potential well of v 0 + V 11. As expected, the shift in positions of specular minima caused by the periodic surface potential increases with decreasing beam energy.