Electronic Structure and Optical Properties of the Surface F-Centers in MgO: A Theoretical Analysis by DFT Approach Full article
Journal |
Journal of Structural Chemistry
ISSN: 0022-4766 , E-ISSN: 1573-8779 |
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Output data | Year: 2003, Volume: 44, Number: 6, Pages: 918-926 Pages count : 9 DOI: 10.1023/B:JORY.0000034796.26087.1d | ||
Tags | density functional theory (DFT), MgO, optical spectra, point defects, surface F sites | ||
Authors |
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Affiliations |
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Funding (3)
1 | Russian Foundation for Basic Research | 00-15-97441 |
2 | Civilian Research and Development Foundation | REC-008 |
3 | Russian Foundation for Basic Research | 02-03-33351 |
Abstract:
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.
Cite:
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
Original:
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
Dates:
Submitted: | Dec 27, 2002 |
Published print: | Nov 1, 2003 |
Identifiers:
Web of science | WOS:000223571000002 |
Scopus | 2-s2.0-10344220577 |
Elibrary | 14043691 |
Chemical Abstracts | 2004:563972 |
Chemical Abstracts (print) | 142:325081 |
OpenAlex | W1996758050 |