A Theoretical Investigation of Surface Phenomena

Author: Ho, Wilson

Year: 1975

Degree: Master's thesis

Advisors: Weinberg, William Henry; Cunningham, Steven

Committee Member: Unknown, Unknown

Option: Chemistry

DOI: 10.7907/DB7B-FM81

Abstract

Using the Linear Combination of Atomic Orbitals (LCAO) formalism and the tight-binding approximation, we have investigated three separate types of surface phenomena via the Green's function method and the phase shift technique. We obtain the shift in the energy levels due to the following: (l) creation of the surface, (2) surface reconstruction, and (3) the adsorption of a single atom. In the first two parts, we study the (001) face of a two-band crystal with the CsC1 structure, simulating the surface properties of semiconductors or insulators. In the third part, we study the interaction of a single atom with the (001) surface of a bcc metal. The results obtained are contrasted with those obtained from a one-band calculation for the (001) surface of a simple cubic crystal. We find that the second unoccupied band is of utmost importance in understanding these surface phenomena.

Files