A tight-binding molecular dynamics study of the equilibrium structures of small Si clusters
In-Ho Lee; K J Chang; Young Hee Lee; In-Ho Lee; Dept. of Phys., Korea Adv. Inst. of Sci. & Technol., Daejon, South Korea; K J Chang; Dept. of Phys., Korea Adv. Inst. of Sci. & Technol., Daejon, South Korea; Young Hee Lee; Dept. of Phys., Korea Adv. Inst. of Sci. & Technol., Daejon, South Korea
Журнал:
Journal of Physics: Condensed Matter
Дата:
1994-01-17
Аннотация:
We present the results of tight-binding molecular dynamics calculations for studying the equilibrium structures and the bonding properties of Si<sub>n</sub> clusters for n up to 18. To prevent unphysically large charge transfer between different atoms in clusters, we employ the atomic charge neutrality constraint that each atom has approximately four valence electrons. With a limited number of parameters in the tight-binding scheme, the structures of minimum energy are well reproduced, as compared with results from previous ab initio quantum mechanical calculations. We find the abundant cluster sizes n=4, 7 and 10, which are in good agreement with other theoretical and experimental results. For n>or=7, surface-like compact structures with a pentagon or a hexagon base are found to be energetically favourable, resulting in the metallic nature of the cluster bonding, while a core-based structure appears first for Si<sub>15</sub>.
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