کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9793057 | 1513960 | 2005 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Stability in polysilanes for light emitting diodes
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موضوعات مرتبط
مهندسی و علوم پایه
سایر رشته های مهندسی
مکانیک محاسباتی
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چکیده انگلیسی
Theoretical investigations to determine the stability among different polysilanes have been attempted. Semiempirical (AM1) and ab initio calculations at Hartree Fock (HF)/3-21g* level have been performed for four polymers namely poly(di-n-butylsilane) (PDBS), poly(di-n-hexylsilane) (PDHS), poly(methylphenylsilane) (PMPS) and poly[bis(p-butylphenyl)silane] (PBPS) that have been reported as candidates for light emitting diodes. Configuration interaction (single excitation) has been carried out to predict the stability of the excited states of polysilanes. Based on the ab initio calculations, we are proposing a possibility of stabilization of PBPS and PMPS by intersystem crossing from S1 to T1 excited state, which in turn leads to higher stability of these two polymers.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational Materials Science - Volume 33, Issues 1â3, April 2005, Pages 206-211
Journal: Computational Materials Science - Volume 33, Issues 1â3, April 2005, Pages 206-211
نویسندگان
Asha Sharma, U. Lourderaj, Deepak Deepak, N. Sathyamurthy, Monica Katiyar,