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Generation of structures of molecular crystals with two molecules related by a twofold axis or a plane of symmetry in a primitive unit cellстатья
Информация о цитировании статьи получена из
Web of Science,
Scopus
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 26 сентября 2016 г.
- Автор: Maleev A.V.
- Журнал: Crystallography Reports
- Том: 51
- Номер: 4
- Год издания: 2006
- Издательство: Maik Nauka/Interperiodica Publishing
- Местоположение издательства: Russian Federation
- Первая страница: 559
- Последняя страница: 563
- DOI: 10.1134/S1063774506040031
- Аннотация: Within the method of discrete modeling of packings, an algorithm of generation of possible structures of molecular crystals with two molecules of known shape in the primitive unit cell, related by a twofold (screw or rotary) axis or a plane of mirror or glide reflection symmetry, is proposed. The algorithm is based on the approximation of molecules by polycubes (geometric figures composed of identical cubes) and calculation of all possible periodic packings of these polycubes with a specified packing factor. On the basis of this algorithm, a software package for personal computers is developed. Examples of approval of this package for several crystal structures, identified previously by X-ray diffraction analysis, are reported.
- Добавил в систему: Малеев Андрей Владимирович