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Density Functional Study of Beryllium Clusters

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Beryllium clusters Ben (n=2-20) were studied by Kohn-Sham theory with the local spin density approximation. We used a Tabu Search algorithm for structure optimization. The lowest energy structures fall into three distinct categories: compact structures typical of pairwise potentials for n=3–7; cage structures where all atoms have nearly equal coordinations for n=8–14; compact fragments of the hcp crystal at n=15–20. The electronic structure gradually evolves from van der Waals interactions (n=2,3) to metallic (n ≥ 13). All clusters have singlet ground-states except n = 6 and n = 9 which are triplets. We also found low-lying excited triplet states at n=8 and 19 and a low-lying quintet state at n=7. In agreement with the jellium model, we find that clusters with n =4, 10, 17, and 20 atoms are especially stable and that the structures for n =4, 10, and 20 are quasi-spherical.


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