First-principles studies of the geometry and energetics of thecluster
- 10 June 2003
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review A
- Vol. 67 (6), 063201
- https://doi.org/10.1103/physreva.67.063201
Abstract
First-principles studies of the geometry and energetics of the cluster are performed by searching 17 structural isomers including cage, wire, and stuffed fullerene. It is found that the tricapped-trigonal-prism unit is not the structural unit for and the stable structure is identified to have a more spherical geometry derived from the stuffed fullerene configurations. This is in agreement with the experiment which suggested a structural transition from the elongated geometry to a more spherical one for the medium sized silicon cluster [Hudgins et al., J. Chem. Phys. 111, 7865 (1999); Bergeron et al., J. Chem. Phys. 117, 3219 (2002)].
Keywords
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