ISSN:
0020-7608
Schlagwort(e):
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Quelle:
Wiley InterScience Backfile Collection 1832-2000
Thema:
Chemie und Pharmazie
Notizen:
This article described a theoretical approach for treating chemisorption and surface reactions on metals. Electronic structures are described by an ab initio embedding formalism that permits an accurate determination of reaction energetics and adsorbate structure. Chemisorption energies, adsorbate structures, and the reaction of coadsorbed species are reported for methane thiolate on Ni(111) to illustrate the method. © 1995 John Wiley & Sons, Inc.
Zusätzliches Material:
5 Ill.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1002/qua.560560806
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