کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1496759 | 1510799 | 2006 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical studies of electronic structures, absorption and emission spectra in cyclometalated phenylpyridine Ir(III) complex and its derivatives using density functional theory
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
سرامیک و کامپوزیت
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The ground-state and electronic spectra in the Ir(III) complex Ir(ppy)3 [where ppy = 2-phenylpyridine], an important phosphorescent material, and its derivatives are studied using density functional theory (DFT) B3LYP/LanL2dz in programme Gaussian 98. The effects of substituted groups on energies, gaps of HOMO–LUMO, absorption and emission spectra are discussed. It is found that electron-withdrawing substituent (–CN) makes both orbital energies and gaps of HOMO–LUMO decrease, leads to both absorption and emission spectra red-shift whereas electron-releasing substituent (–OCH3) makes orbital energies increase and gaps of HOMO–LUMO, absorption and emission spectra relatively unvaried.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Optical Materials - Volume 29, Issues 2–3, November 2006, Pages 231–238
Journal: Optical Materials - Volume 29, Issues 2–3, November 2006, Pages 231–238
نویسندگان
Xiaodong Liu, Jikang Feng, Aimin Ren, Li Yang, Bing Yang, Yuguang Ma,