A density functional theory study of germanium Ge11 clusters

The structures of 11 isomeric germanium Ge-11 clusters have been investigated using the B3LYP-DFT method. An undocumented and energetically most stable isomer is predicted. Clusters derived from bi-capped square antiprism structure have the lowest total energies in general. Results herein give a clearer picture of constructing stable and larger Ge-n clusters (n > 11) for the potential application in the semiconductor industry. (C) 2004 Elsevier B.V. All rights reserved.