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- W761310520 abstract "Recent advances in methodology have made possible accurate ab initio calculations on transition metal diatomic systems as well as small (3-6 atom) simple metal clusters. These accurate calculations can in turn be used to define two- and three-body potentials for use in modelling much larger clusters. Calculations on clusters containing Be, Al and Cu atoms illustrate the accuracy of current work and the diversity of metal bonding. The structure and reactivity of small clusters vary dramatically with size, and very large clusters are required before the cluster structure approaches that of the bulk. For example, even though the bulk structure of Be is hcp, the fcc structure is still considerably more stable than hcp for a 55 atom Be cluster. Comparison of ab initio and model calculations for small Al clusters demonstrates that it is necessary to include three-body terms in the model for quantitative results. The impact of adsorbates on metal-metal bonding is studied for Be13Xn and Al13Xn clusters. The optimal sites for adsorption are often different for small clusters than the bulk, owing to the enhanced ability of small clusters to distort." @default.
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- W761310520 date "1987-10-22" @default.
- W761310520 modified "2023-10-17" @default.
- W761310520 title "Theoretical Approaches to Metal Chemistry" @default.
- W761310520 doi "https://doi.org/10.1021/bk-1987-0353.ch002" @default.
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