Calculations of hydrogen chemisorption energies on optimized copper clusters
Hydrogen chemisorption on geometry optimized copper clusters with up to nine copper atoms has been studied using both all-electron and one-electron effective core potential methods. The chemisorption energy on the odd clusters are of the order of 20 kcal/mol higher than on the even clusters, in mark...
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| Published in: | Chemical physics letters Vol. 237; no. 5; pp. 550 - 559 |
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| Main Authors: | , , , |
| Format: | Journal Article |
| Language: | English |
| Published: |
Elsevier B.V
19-05-1995
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| Online Access: | Get full text |
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| Summary: | Hydrogen chemisorption on geometry optimized copper clusters with up to nine copper atoms has been studied using both all-electron and one-electron effective core potential methods. The chemisorption energy on the odd clusters are of the order of 20 kcal/mol higher than on the even clusters, in marked contrast to previous results on the corresponding lithium clusters where the odd-even oscillations are much smaller. The difference between lithium and copper clusters is explained in terms of both a large effect of geometry relaxation and a larger tendency to form s-p hybrids in the lithium case. |
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| ISSN: | 0009-2614 1873-4448 |
| DOI: | 10.1016/0009-2614(95)00353-6 |