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Comment on Effect on Surface Reconstruction on Stability and Reactivity of Si Clusters,
STATE UNIV OF NEW YORK AT BUFFALO DEPT OF CHEMISTRY
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The structure and properties of medium-size clusters, few tons of atoms, has been a subject of several recent theoretical and experimental studies. In particular, the question of the transition from high-coordinated structures, typical for small clusters, to tetra-coordinated diamond structures, which is the bulk limit, has attracted much interest and created discussions in the literature, 4 although mainly based on theoretical arguments. Kaxiras contribution to this discussion provides an interesting and well-motivated model for Si33 and Si45 clusters with a tetra-coordinated core and a bulk silicon-like reconstructed surface structure, thus suggesting that the transition region might start already at a cluster size of about 40 atoms. While this may be the case, we want to draw attention to our recent results for Si45 clusters, which suggest that the most stable isomers have still higher coordination numbers from 4.0 to 4.2 than suggested by Kaxiras about 3.1.
APPROVED FOR PUBLIC RELEASE