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 Electronic band structure from finite cluster calculations. Basics, Methodology, Applications
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Electronic band structure from finite cluster calculations. Basics, Methodology, Applications

автор Anna P. издательство Книга по Требованию Физическая химия
Cтраниц 116        мягкая обложка       
Аннотация:With such development the method becomes a universal tool for studying localized as well as extended systems making a bridge between molecule and solid. In the present work an alternative method is proposed which extracts an accurate band structure of polymers from oligomer calculations. Nowadays computation progress can provide very accurate predictions for relatively large molecular systems. For extended systems, if there exists periodicity, one can take into account the periodic boundary conditions. It should be especially useful to researchers in solid state physics and quantum chemistry interested in calculations for periodic systems with large unit cells or systems with disturbed periodicity. However, such calculations still have a lot of difficulties especially in treating non-periodic perturbations even for one dimension systems. The method proposed here allows to build a “disturbed” band structure for periodic systems with local defects. Apart from examples demonstrating the reliability of this method, calculations on series of complex quasi-one-dimensional compounds such as weakly interacted suprumolecular complexes and nanotubes have been carried out.
Автор: Anna P.
Издательство: Книга по Требованию
Год:2009
Цена:
1996 руб
Нет в наличии
Поиск: Electronic band structure from finite cluster calculations. Basics, Methodology, Applications
НОВЫЙ ГОД СИМВОЛ 2013 ГОДАУКРАШЕНИЯ
КАРНАВАЛ НА НОВЫЙ ГОД РАСПРОДАЖА
Ортомолекулярная медицина Orthomol Устрание причин заболеваний. Ортомоль это новый метод для лечения и профилактики болезней. Orthomol - ортомолекулярная медицина.
Неология

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