Abstract
A genetic algorithm has been employed, in combination with the first-principles Pacheco-Ramalho intermolecular potential, not only including its two-body part but also its dominant three-body term, to predict the magic number structure of neutral clusters up to The calculated second finite difference of the total energy shows that the clusters with 13, 18, and 22 are particularly stable. Present results indicate that the three-body effect is not significant for clusters with but above we must consider the role played by the three-body dispersion term. It is found that is a crossover from icosahedral to decahedral, and for (inclusion of the three-body term) icosahedral structures are always lower in energy than decahedra.
- Received 19 November 1998
DOI:https://doi.org/10.1103/PhysRevB.59.14903
©1999 American Physical Society