Abstract
Packing transitions in the lowest energy structures of Li clusters as a function of size have been identified via simulated annealing. For , the large character of Li leads to unexpected ionic structures. At , a packing pattern based on interpenetrating 13-atom icosahedra and similar to that of Na and K appears. This pattern persists until at , where another transition to a structure based on a Mackay icosahedron (MIC) 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.
- Received 30 June 1994
DOI:https://doi.org/10.1103/PhysRevLett.73.3552
©1994 American Physical Society