Packing Transitions in Nanosized Li Clusters

Details Packing Transitions in Nanosized Li Clusters Packing Transitions in Nanosized Li Clusters

1994-11-04

arxiv.org/abs/chem-ph/9411002v1

Physics

Chemical Physics

4 pages. Postscript figures not included. RevTeX. A complete postscript file including figures is available at ftp://ftp.phy

Scientific paper

10.1103/PhysRevLett.73.3552

Packing transitions in the lowest energy structures of Li clusters as a function of size have been identified via simulated annealing. For N>21, the large $p$ character of Li leads to unexpected ionic structures. At N~25, a packing pattern based on interpenetrating 13-atom icosahedra and similar to that of Na and K appears. This pattern persists until at N=55, where another transition to a structure based on a Mackay icosahedron occurs. For clusters of size 55 and 147, the optimized FCC structure representative of the bulk is still slightly higher in energy than the optimal MIC. (RK-94-03)

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