Stability of Si70 cage structures
β Scribed by B.-X. Li; J.-H. Liu; S.-C. Zhan
- Book ID
- 111627630
- Publisher
- Springer
- Year
- 2004
- Tongue
- English
- Weight
- 190 KB
- Volume
- 32
- Category
- Article
- ISSN
- 1434-6060
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π SIMILAR VOLUMES
We performed first-principles calculations to study the structure and stability of Si 70 cluster. The results from the density functional theory calculation with the Becke-Lee-Yang-Parr and B3LYP exchange-correlation functionals suggest that a diamond-like Si 70 isomer is the most stable structure,
Structural studies of fullerene-like Si(60) and Ge(60) cages using ab initio methods were augmented by density functional tight-binding molecular dynamics (DFTB-MD) simulations of finite temperature effects. Neither the perfect I(h) symmetry nor the distorted T(h) structures are true minima. The ene