Published Research - Department of Chemistry

 

Date of this Version

April 2005

Comments

Published by American Institute of Physics. J. Chem. Physics 122, 164305 (2005). ©2005 American Institute of Physics. Permission to use. http://jcp.aip.org/.

Abstract

We have performed an unbiased search for the global minimum geometries of small-to-medium sized germanium clusters Gen (12≤n≤18) as well as a biased search (using seeding method) for Gen (17≤n≤20). We employed the basin-hopping algorithm coupled with the plane-wave pseudopotential density functional calculations. For each size, we started the unbiased search with using several structurally very different initial clusters, or we started the biased search with three different seeds. Irrespective of the initial structures of clusters we found that the obtained lowest-energy clusters of the size n=12–16 and 18 are the same. Among them, the predicted global minima of Gen(12≤n≤16) are identical to those reported previously [Shvartsburg et al., Phys. Rev. Lett. 83, 167 (1999)]. For n=17–20, we have identified two or three nearly isoenergetic low-lying isomers (for each size) that compete for the global minimum. Nearly all the low-lying clusters in the size range of 12≤n≤20 contain the tri-caped trigonal prism motif and are all prolate in geometry, in agreement with the experiment.

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