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Structural and Electronic Properties of Gold Clusters

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image of Computing Letters

We study the structure and energetics of AuN clusters by means of parameter-free density-functional calculations (N ≤ 8), jellium calculations (N ≤ 60), embedded-atom calculations (N ≤ 150), and parameterized density-functional calculations (N ≤ 40) in combination with different methods for determining the structure of the lowest total energy. By comparing the results from the different approaches, effects due to geometric packing and those due to the electronic orbitals can be identified. Different descriptors that highlight the results of the analysis are presented and used.


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