Motif Transition in Growth Patterns of Small to Medium-Sized Silicon Clusters

Authors


  • We thank Prof. T. Frauenheim, Prof. K.-M. Ho, Prof. K. A. Jackson, Prof. M. Jarrold, Prof. B. Pan, Dr. A. A. Shvartsburg, Dr. J. L. Wang, and Dr. J. J. Zhao for valuable discussions. This research was supported by grants from DOE (DE-FG02-04ER46164), NSF, Guggenheim Foundation, and Nebraska Research Initiatives (X.C.Z.) and by the Research Computing Facility and Bioinformatics Facility at University of Nebraska-Lincoln.

Abstract

original image

Generic structural motif: Small to medium-sized, energetically low-lying silicon clusters Sin (11<n<30) are generally prolate in shape. Starting from Si16, DFT calculations show that silicon clusters are most likely built on a generic structural motif consisting of an Si6 sixfold puckered ring subunit (dark green) and a magic-number cluster such as the Si6 tetragonal bipyramid (light green), rather than on the Si9 tricapped trigonal prism (pink).

Ancillary