Theoretical studies of surface reactions on metals and electronic materials. Final report, December 1, 1993--May 15, 1996 [electronic resource].

Published:: Washington, D.C. : United States. Dept. of Energy. Office of Energy Research, 1996.
Oak Ridge, Tenn. : Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy.
Physical Description:: 20 pages : digital, PDF file
Additional Creators:: United States. Department of Energy. Office of Energy Research and United States. Department of Energy. Office of Scientific and Technical Information

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Summary:

In order to achieve accurate energetics for surface reactions, first-principles calculations are performed using a cluster embedding theory. The projects dealing with hydrocarbon reactions and CO adsorption and dissociation on nickel and iron address fundamental questions related to surface reactivity. The study of the dissociation of methane on a nickel surface containing an iron atom is relevant to the use of methane for synthesis of other hydrocarbons and to the general topic of alkane reactivity. Studies of oxygen and sulfur containing compounds are designed to aid in the interpretation of structural and spectroscopic experiments. Silicon surface studies focus on several questions related to chemical vapor deposition reactions and growth of electronic materials. In collaborative work with experimental groups at N.C. State developing diagnostic techniques for monitoring film growth, influences on second harmonic generation arising from chemical modifications of interfaces are explored. The project involving diamond growth explores factors that influence the bonding of carbon to nickel surfaces and surface reactions on carbon. Studies of defects produced by H atom migration in amorphous silicon are related to the degradation of the photovoltaic properties of this material on continued exposure to light.

Report Numbers:

E 1.99:doe/er/45436--7
doe/er/45436--7

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Note:

Published through SciTech Connect.
05/01/1996.
"doe/er/45436--7"
"DE99001293"
Whitten, J.L.
North Carolina State Univ., Dept. of Chemistry, Raleigh, NC (United States)

Funding Information:

FG05-90ER45436

View MARC record | catkey: 14454899