科研之友
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摘要
The lowest-energy structures of neutral and ionic Ge-n (n = 11-19) clusters are obtained by using the full-potential linear-muffin-tin-orbital molecular-dynamics (FP-LMTO-MD) method based on some genetic operations. We find a number of new ground state structures, which are more stable than those reported previously. Most of the lowest energy structures for the neutral and ionic Ge-n (n = 11-19) clusters are obviously different from those of the corresponding Sir, clusters although the geometrical configurations of the small clusters (n < 10) are basically the same. Our results also show that all the lowest energy structures of the cationic Ge-n (n = 11-19) clusters have the similar geometrical configurations to those of the corresponding neutral Ge-n (n= 11-19) clusters except for n = 11. However, for the anionic Ge-n (n = 11-19) clusters, the conclusion is almost the reverse. In addition, for the smaller clusters with n <= 13, the polyhedral structures are more favorable, while the larger clusters from n = 14 prefer the stacked structures. For the negative ions, their ground state structures transit from stacked structures into compacted structures at n = 18.
