AB-Initio Molecular Dynamics Studies of Microclusters
The study of the structural and electronic properties of microclusters is a field of growing interest. Ab-initio molecular dynamics has provided a new and important tool for the theoretical approach to these questions. Here we present some very recent results on small semiconductor aggregates with special reference to calculations of equilibrium shapes and temperature effects. Results of simulations on alkali-metal microclusters are briefly mentioned.
KeywordsLocal Density Approximation Configuration Interaction Ultraviolet Photoelectron Spectroscopy Potential Energy Hypersurface Simulated Annealing Strategy
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- 1.R. E. Smalley, Supersonic cluster beams: an alternative approach to surface science, in “Comparison of Ab Initio Quantum Chemistry with Experiment for Small Molecules: The State of the Art,” R. J. Bartlett, ed., D. Reidel, Dordrecht, Holland (1985), p. 53, and references therein.Google Scholar
- 2.See also (a) “Microclusters,” Springer Series in Material Sciences IV, S. Sugano, Y. Nishina, and S. Onishi, eds., Springer, Berlin (1987)Google Scholar
- (b) “Elemental and Molecular Clusters,” Springer Series in Material Sciences VI, G. Benedek, T.P. Martin, and G. Pacchioni, eds., Springer, Berlin (1988)Google Scholar
- 5.P. Ballone, W. Andreoni, R. Car, and M. Parrinello, Temperature and segregation effects in alkali metals microclusters (Preprint)Google Scholar
- 11.Both the lattice parameter ap and the bulk modulus Bo were derived from fitting Murnaghan’s empirical equation of state to the calculated curve E(V) at constant energy cutoff. This procedure is known to give reliable results, even when the number of plane waves in the expansion of the wavefunctions is not sufficient to give fully converged energy values.Google Scholar