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).
- Ab initio calculations
- Cluster compounds
- Density functional calculations
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