Stuffed fullerene structures for medium-sized silicon clusters |
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| Authors: | J. Zhao J. Wang J. Jellinek S. Yoo X. C. Zeng |
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| Affiliation: | (1) Department of Physics and Astronomy, University of North Carolina, Chapel Hill, NC 27599, USA;(2) Chemistry Division, Argonne National Laboratory, Argonne, IL 60439, USA;(3) Department of Chemistry and Center for Materials Research & Analysis, University of Nebraska, Lincoln, NE 68588, USA |
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| Abstract: | The structural properties of medium-sized silicon clusters (Si40, Si45 and Si50) have been studied using an unbiased global genetic algorithm search incorporated with a tight-binding model, followed by gradient-corrected density functional calculations. Stuffed fullerene cages are obtained as energetically favorite structures. The stuffing/cage ratio (m/n for Sim@Sin) can be understood by a space filling picture. The present results, along with our recent works on SiN (N=27-39) clusters [20], suggest that stuffed fullerene cages are the preferred structural growth pattern of medium-sized silicon clusters. |
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