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Energetics of Adsorbed Dimers VIA Self-Consistent Scattering Theory

Published online by Cambridge University Press:  28 February 2011

Peter J. Feibelman
Peter J. Feibelman*
Affiliation:
Sandia National Laboratories, P. O. Box 5800, Albuquerque, NM 87185
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Abstract

A new approach to the surface electronic structure problem, based on a self-consistent scattering theory of point defects, permits 1st-principles calculations for an isolated cluster of adatoms and defects on an otherwise perfect infinite crystalline surface. A first numerical application of the method explains important observations concerning the interaction and diffusion of adatom dimers on Field Ion Microscope tips. Further studies will shed light on questions such as: What impurity species migrate to what kind of surface defects? What is the contribution of substrate atom positional relaxation to adsorption and diffusion barrier energies?

Information

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 111: Symposium O – Microstructure and Properties of Catalysts , 1987 , 71
Copyright
Copyright © Materials Research Society 1988

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References

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