Ab initio LDF theory has been used to study the structure of the hydrogarnet defect in c~-quartz. The predicted structure is in good agreement with the available experimental data. The techniques employed also yield a good model for the structure of a:quartz, giving an average Si-O bond length of 1.
β¦ LIBER β¦
The energetics and structure of the hydrogarnet defect in grossular: A computer simulation study
β Scribed by Kate Wright; R. Freer; C. R. A. Catlow
- Publisher
- Springer-Verlag
- Year
- 1994
- Tongue
- English
- Weight
- 406 KB
- Volume
- 20
- Category
- Article
- ISSN
- 0342-1791
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## Abstract A coarseβgrained model of heteropolymer (polypeptide) chains in a slit was designed in order to study the folding process in confinement. The idealized chains represented heteropolymers consisted of hydrophobic and hydrophilic united atoms, which were restricted to vertices of a (310) l