| Autor: |
Wang, J., Zhao, J., Ma, L., Wang, G. |
| Předmět: |
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| Zdroj: |
European Physical Journal D (EPJ D); Feb2008, Vol. 46 Issue 2, p289-294, 6p, 2 Diagrams, 1 Chart, 2 Graphs |
| Abstrakt: |
The stuffed fullerene structures of medium-sized SiN ( $41\leqslant N\leqslant 50$ ) clusters have been systemically studied using the all-electron density functional theory with gradient correction. For each cluster size, fullerene cages with different topologies and filled by different number of atoms were constructed and optimized to find the lowest-energy structure. The core atoms filled in the fullerene cages tend to form cage-like structures that resemble structural character of bulk diamond fragments. The size-dependent physical properties such as binding energies, electronic gaps, and ionization potentials have been discussed. Si45 exhibits relatively higher stability that can be associated with the low chemical reactivity observed by experiment. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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