Electron-correlation energies and the structure of
- 1 June 1993
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 47 (21) , 14132-14135
- https://doi.org/10.1103/physrevb.47.14132
Abstract
A simple physical model for the difference in correlation energies of in icosahedral and trigonal prismatic structures yields semiquantitative estimates for this difference, which show that it can stabilize the icosahedral structure relative to the trigonal one by as much as 0.2 eV/electron, or ∼10 eV per cluster. The same model is compatible with a difference in reactivities between and of order , in agreement with experiment.
Keywords
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