Ou-Yang, Hui and Källebring, Bruno and Marcus, R. A. (1993) Surface properties of solids using a semi-infinite approach and the tight-binding approximation. Journal of Chemical Physics, 98 (9). pp. 7405-7411. ISSN 0021-9606 http://resolver.caltech.edu/CaltechAUTHORS:OUYjcp93a
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A semi-infinite approach (rather than a slab method or finite number of layers) is used to treat surface properties such as wave functions, energy levels, and Fermi surfaces of semi-infinite solids within the tight-binding (TB) approximation. Previous single-band results for the face-centered cubic lattice with a (111) surface and for the simple cubic lattice with a (001) surface are extended to semi-infinite layers, while the extension to calculations of other surfaces is straightforward. Treatment of more complicated systems is illustrated in the calculation of the graphite (0001) surface. Four interacting bands are considered in the determination of the wave functions, energies, and Fermi surface of the graphite (0001) surface. For the TB model used, the matrix elements in the secular determinants for the semi-infinite solid and for the infinite bulk solid obey the same expressions, and the wave functions are closely related. Accordingly, the results for the bulk system can then be directly applied to the semi-infinite one. The main purpose of the present paper is to provide wave functions and other properties used elsewhere to treat phenomena such as scanning tunneling microscopy and electron transfer rates at electrodes.
|Additional Information:||Copyright © 1993 American Institute of Physics. Received 1 September 1992; accepted 12 January 1993. It is a pleasure to acknowledge the support of this research by the Office of Naval Research, by the National Science Foundation, and in the form of a post-doctoral fellowship to B.K., by the Natural Science Research Council of Sweden. Arthur Amos Noyes Laboratory of Chemical Physics, Contribution No. 8698.|
|Subject Keywords:||SURFACE PROPERTIES, TIGHT BINDING APPROXIMATION, WAVE FUNCTIONS, FERMI LEVEL, ENERGY LEVELS, GRAPHITE, ELECTRODES, ELECTRON TRANSFER, SCANNING TUNNELING MICROSCOPY|
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|Deposited On:||21 Oct 2008 23:05|
|Last Modified:||26 Dec 2012 10:26|
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