The structure of small nickel clusters. II. Ni16–Ni28

Journal of Chemical Physics - Tập 102 Số 19 - Trang 7377-7389 - 1995
E. K. Parks1, Lei Zhu1, Jia‐Jen Ho1, S. J. Riley1
1Chemistry Division, Argonne National Laboratory, Argonne, Illinois 60439

Tóm tắt

The molecular adsorption of nitrogen on nickel clusters is used to probe the clusters’ geometrical structures. The application of nitrogen binding rules derived from earlier studies of both larger and smaller nickel clusters allows a determination of structure from nitrogen uptake patterns. In the 16- and 28-atom size region cluster structure is dominated by local pentagonal symmetry, a consequence of a preference for close packing of atoms on clusters with curved surfaces. In most cases, the structures that result can be derived from the 13-atom icosahedron, the polyicosahedral 19-, 23-, and 26-atom clusters, and the 55-atom icosahedron, by adding or removing atoms. Icosahedral and polyicosahedral clusters often have substantial surface strain, which in some cases is relieved by deviations from the ideal geometry. Structures are proposed for all clusters in the Ni16 to Ni28 size range, with the exception of Ni27. Generally, there is no evidence for structural changes as a consequence of nitrogen binding, so that the proposed structures are those of the bare as well as the nitrogenated clusters. Where possible, comparison with existing theoretical calculations of nickel cluster structure is made.

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Thông tin
Thông tin xuất bản

Journal of Chemical Physics

Tập 102 Số 19

7377-7389

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