Ho, Wilson (1975) A theoretical investigation of surface phenomena. Master's thesis, California Institute of Technology. http://resolver.caltech.edu/CaltechTHESIS:04072010-112323165
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.
|Item Type:||Thesis (Master's thesis)|
|Degree Grantor:||California Institute of Technology|
|Division:||Chemistry and Chemical Engineering|
|Thesis Availability:||Public (worldwide access)|
|Defense Date:||6 June 1975|
|Default Usage Policy:||No commercial reproduction, distribution, display or performance rights in this work are provided.|
|Deposited By:||Tony Diaz|
|Deposited On:||14 Jun 2010 20:23|
|Last Modified:||26 Dec 2012 03:24|
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