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| Title: | CLUSTER STUDY OF THE DISSOCIATION OF H2 ON Cu AND Ni (100) AND (111) SURFACES | |
| DOI No: | 10.1142/9789812701879_0037 | |
| Source: | CLUSTERS AND NANO-ASSEMBLIES (pp 321-328) | |
| Author(s): | B. E. F. CONSTANCE
Department of Physics, Virginia Commonwealth University, Richmond, VA 23284-2000, U.S.A. B. K. RAO Department of Physics, Virginia Commonwealth University, Richmond, VA 23284-2000, U.S.A. P. JENA Department of Physics, Virginia Commonwealth University, Richmond, VA 23284-2000, U.S.A. |
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| Abstract: | Ab initio calculations have been performed to study the microscopic details of the interaction of H2 molecules with copper and nickel metal surfaces using a cluster model. Finite number of metal atoms placed at their corresponding bulk sites have been chosen to represent the metal surface. Dependence of the interaction of H2 upon the size of these clusters as well as the symmetry of the metal surfaces has been investigated. Results on molecular physisorption, molecular chemisorption, and dissociative chemisorption are presented. | |
| Full Text: | View full text in PDF format (443KB) | |
| TOC: | Back to Table of Contents | |
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