https://doi.org/10.1140/epjd/e2004-00173-4
Stability of Si70 cage structures
1
Department of physics, Hangzhou Teachers College, Hangzhou, Zhejiang 310012, P.R. China
2
Institute of condensed physics, Hangzhou Teachers College, Hangzhou, Zhejiang 310012, P.R. China
3
Department of chemistry, Hangzhou Teachers College, Hangzhou, Zhejiang 310012, P.R. China
Corresponding author: a phybxli01@hztc.edu.cn
Received:
4
April
2004
Revised:
14
September
2004
Published online:
30
November
2004
We have performed calculations on the cage structures with and without inner atoms, a stacked structure for Si70 cluster by using FP-LMTO-MD method. It is found that the Si70 perfect cages, including its ionic cages, would distort into puckered hollow balls. But the distorted hollow ball is still less stable than a stacked structure. Further calculations suggest that a distorted cage structure with inner atoms, resulting from Si60 perfect cages by inserting 10 inner atoms, is much more stable than the distorted hollow cage and the stacked structure of Si70.
PACS: 36.40.-c – Atomic and molecular clusters / 71.10.-w – Theories and models of many-electron systems / 71.20.-b – Electron density of states and band structure of crystalline solids / 31.15.-p – Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations)
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2005
