Electronic Structure and Optical Properties of the Surface F-Centers in MgO: A Theoretical Analysis by DFT Approach Научная публикация
Журнал |
Journal of Structural Chemistry
ISSN: 0022-4766 , E-ISSN: 1573-8779 |
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Вых. Данные | Год: 2003, Том: 44, Номер: 6, Страницы: 918-926 Страниц : 9 DOI: 10.1023/B:JORY.0000034796.26087.1d | ||
Ключевые слова | density functional theory (DFT), MgO, optical spectra, point defects, surface F sites | ||
Авторы |
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Организации |
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Информация о финансировании (3)
1 | Российский фонд фундаментальных исследований | 00-15-97441 |
2 | Civilian Research and Development Foundation | REC-008 |
3 | Российский фонд фундаментальных исследований | 02-03-33351 |
Реферат:
Electronic structure of Mg9O9 and Mg9O8 clusters modeling nano-crystalline powders of magnesium oxide has been analyzed within the frames of the density functional theory (DFT). In the framework of time-dependent DFT method (TD-DFT), the relationship between the surface and bulk properties of nano-crystals is analyzed based on variations in the density of electronic states (DOS) and changes of electronic spectra. The spectroscopy of spatial defects like low-coordinated oxygen ions and of surface point defects like F+- and F-centers is investigated. Optical properties of the nano-sized crystalline magnesium oxide are characterized by a spectrum of absorption bands in the range of 1-5 eV. Point defects such as F-centers absorb light in the range of 1.2-1.5 eV. Spatial defects OLC in nano-crystals generate absorption bands in the range of 2.5-5.0 eV. According to calculations, there is no direct relation between coordination numbers of surface ions and excitation energies. Theoretical excitation energies are compared with experimental optical properties of the F+- and F-centers.
Библиографическая ссылка:
Avdeev V.I.
, Zhidomirov G.M.
Electronic Structure and Optical Properties of the Surface F-Centers in MgO: A Theoretical Analysis by DFT Approach
Journal of Structural Chemistry. 2003. V.44. N6. P.918-926. DOI: 10.1023/B:JORY.0000034796.26087.1d WOS Scopus РИНЦ
Electronic Structure and Optical Properties of the Surface F-Centers in MgO: A Theoretical Analysis by DFT Approach
Journal of Structural Chemistry. 2003. V.44. N6. P.918-926. DOI: 10.1023/B:JORY.0000034796.26087.1d WOS Scopus РИНЦ
Оригинальная версия:
Авдеев В.И.
, Жидомиров Г.М.
Электронная структура и оптические свойства поверхностных F-центров оксида MgO. Теоретический анализ методом DFT
Журнал структурной химии. 2003. Т.44. №6. С.995-1005. РИНЦ
Электронная структура и оптические свойства поверхностных F-центров оксида MgO. Теоретический анализ методом DFT
Журнал структурной химии. 2003. Т.44. №6. С.995-1005. РИНЦ
Даты:
Поступила в редакцию: | 27 дек. 2002 г. |
Опубликована в печати: | 1 нояб. 2003 г. |
Идентификаторы БД:
Web of science | WOS:000223571000002 |
Scopus | 2-s2.0-10344220577 |
РИНЦ | 14043691 |
Chemical Abstracts | 2004:563972 |
Chemical Abstracts (print) | 142:325081 |
OpenAlex | W1996758050 |