Prediction of crystal structures from crystal chemistry rules by simulated annealing
β Scribed by Pannetier, J.; Bassas-Alsina, J.; Rodriguez-Carvajal, J.; Caignaert, V.
- Book ID
- 109764329
- Publisher
- Nature Publishing Group
- Year
- 1990
- Tongue
- English
- Weight
- 366 KB
- Volume
- 346
- Category
- Article
- ISSN
- 0028-0836
- DOI
- 10.1038/346343a0
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
The first ab initio method to predict crystal structures is presented. The packing problem is solved by attempting to find the global minimum of the potential energy function of the crystal, using Monte Carlo simulated annealing. To prevent the crystal from evaporating at high temperatures, the para
Recent advances in crystallographic computing and availability of high-resolution diffraction data have made it relatively easy to solve crystal structures from powders that would have traditionally required single crystal samples. The success of direct space methods depends heavily on starting with
The ordered, low-temperature crystal structure of the pure enantiomer of camphor (C 10 H 16 O) has been solved from highresolution powder synchrotron X-ray di4raction data. The structure is orthorhombic, space group P2 1 2 1 2 1 , Z β«Ψβ¬ 8, with a β«Ψβ¬ 8.9277(2) A s , b β«Ψβ¬ 27.0359(5) A s , and c β«Ψβ¬