Goddard, William A., III and McGill, T. C. (1979) Study of surfaces and interfaces using quantum chemistry techniques. Journal of Vacuum Science and Technology, 16 (5). pp. 1308-1317. ISSN 0022-5355 http://resolver.caltech.edu/CaltechAUTHORS:20120725-155350864
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There are a number of difficulties in elucidating the microscopic details of the electronic states at surfaces and interfaces. The first step should be to determine the structure at the surface or interface, but this is difficult experimentally even for the clean, ordered surface and extremely difficult for cases with impurity atoms (e.g., nonordered oxide layers). The theoretical study of such geometries and energy surfaces is the subject of quantum chemistry. We present a review of some of the theoretical techniques from quantum chemistry that are being applied to surfaces. The procedure consists of treating a finite piece of the surface or interface as a molecule. Ab initio calculations are then carried out on the molecule using the generalized valence bond (GVB) method (with additional configuration interaction), thereby incorporating the dominant many‐body effects. The reliability of these techniques is discussed by giving some examples from molecular chemistry and the surfaces of solids. The strengths and weaknesses of this approach are compared with more traditional band theory related methods and are illustrated with various examples.
|Additional Information:||© 1979 American Vacuum Society. Received 23 April 1979; accepted 29 May 1979. This work was supported in part by a grant from the National Science Foundation (No. DMR74-04965).|
|Subject Keywords:||SURFACES, INTERFACES, ELECTRONIC STRUCTURE, CHEMISTRY, QUANTUM MECHANICS, VALENCE, CONFIGURATION INTERACTION, MANY−BODY PROBLEM, BAND THEORY, CHEMISORPTION, HARTREE−FOCK METHOD, VARIATIONAL METHODS, SLATER METHOD, MUFFIN−TIN POTENTIAL, OXYGEN, OZONE, MOLECULES, SILICON|
|Other Numbering System:|
|Classification Code:||PACS: 73.20.- r, 71.10. + x, 68.20. + t, 71.10.-w, 68.35.-p|
|Official Citation:||Study of surfaces and interfaces using quantum chemistry techniques William A. Goddard III and T. C. McGill J. Vac. Sci. Technol. 16, 1308 (1979); http://dx.doi.org/10.1116/1.570148|
|Usage Policy:||No commercial reproduction, distribution, display or performance rights in this work are provided.|
|Deposited By:||Ruth Sustaita|
|Deposited On:||26 Jul 2012 23:36|
|Last Modified:||26 Dec 2012 15:44|
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