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Citation: Li Lin-Feng, Gu Xian-Zhang, Cao Xuan, Liao Mu-Zhen, Wu Guo-Shi. Size-Dependence of Chemisorption on Aluminum Clusters and its Theoretical Model[J]. Acta Physico-Chimica Sinica, ;1992, 8(03): 376-382. doi: 10.3866/PKU.WHXB19920317 shu

Size-Dependence of Chemisorption on Aluminum Clusters and its Theoretical Model

1.
Department of Chemistry, Tsinghua University, Beijing 100084

Received Date: 20 March 1991
Available Online: 15 June 1992

Theoretical investigations have been made on the monomolecular adsorption of carbon monoxide on aluminum clusters Al_n(n=1-10, 12, 13). The equilibrium adsorption positions and the binding energies of various CO sites have been evaluated by using the quantum chemical method of CNDO/2 with properly choosing the optimal geometries of aluminum clusters from the reported data. The results reveal that the adsorption of CO on Al_n remarkably depends upon the number of metal atoms in the cluster and exhibits a notable "magic number" behavior, viz. the adsorption energies on Al_2, Al_6 and Al_(12) appear in particularly large values, which are in encouraging agreement with the experimental observations and that predicted by our Extended Electron-Shell Model proposed previously. The analysis of the electronic structure of Al_(12) and Al_(13) puts the model on a still solid basis. It can also be seen that such a size-dependence es down with the increasing cluster size and the behavior of cluster gradually approaches to that of bulk aluminum.
- Microcluster; Aluminum cluster; Adsorption; Electron-Shell Model; Carbon monoxide
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