Embedded cluster methods for surface and chemisorption studies

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Cluster methods for studying chemisorption and also for studies of surface defect states have been most useful in extending our ability to predict surface properties and behaviors. Such methods while seeming accurate, are problematic in that they often ignore, or at best intuit, the interaction of the cluster with the remainder of the system. The author along with his associates has proposed a series of rigorous steps to permit the inclusion of such interactions in ionic insulator and semiconductors. This formal development neglects molecular solids and also metals. In this paper, the systematics devised are extended to molecular solids in a practical way. © 1988.

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Progress in Surface Science