- Collaboration
- John Weare, UCSD Chemsitry
- Methods
- Local Density Functional Method
- Ab Initio Molecular Dynamics Simulation
- Grobal Geometry Optimization by Simulated Annealing
- Computational Resources
- Cray C90 at SDSC
- Cray C90 at NAVO
- CM-5E at NRL
- Publication
-
R. Kawai and J. H. Weare, Chem. Phys. Lett. 191, 311 (1992):
"Anomalous Stability of B13 cluster"
-
R. Kawai and J. H. Weare, J. Chem. Phys. 95, 1151 (1991):
"Instability of the B12$ icosahedral clusters: Rearrangement
to a lower energy structure"
-
R. Kawai, M.-W. Sung, and J. H. Weare,
in Physics and Chemistry
of Finite Systems: From Clusters to Crystals, ed. by R. Jena et al.
(Kluwer Academic, 1992) p. 441:
"Structural Transition from Small Clusters to Bulk-like Structures.
- Ab initio Molecular Dynamics Study of Li, Be, and B clusters -"
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