کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5408949 | 1506533 | 2017 | 23 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Adsorption mechanism, structural and electronic properties: 4-Phenylpyridine & undoped or doped (B or Si) C60
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Adsorption mechanism, structural and electronic properties: 4-Phenylpyridine & undoped or doped (B or Si) C60 Adsorption mechanism, structural and electronic properties: 4-Phenylpyridine & undoped or doped (B or Si) C60](/preview/png/5408949.png)
چکیده انگلیسی
Interaction mechanisms of fullerene derivatives and various types of molecules have been paid increasing attention. In this research, interaction mechanism, structural and electronic properties, natural bond orbital (NBO) analyses of 4-Phenylpyridine (4-phpy) interacted undoped or doped (B or Si) C60 fullerenes were examined based on quantum mechanical calculations. Bond order and binding energy results suggest a possible chemisorption between nitrogen atom of 4-phpy and boron or silicon atoms of doped fullerene cages and the examined B- or Si-doped complexes yielded with higher binding energies in water media calculations. Results also show that unlike C60â¦4-phpy indicating a very weak binding energy, B or Si doped C60 fullerenes can be used to carry 4-phpy molecule for various purposes including drug delivery systems.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Liquids - Volume 238, July 2017, Pages 225-228
Journal: Journal of Molecular Liquids - Volume 238, July 2017, Pages 225-228
نویسندگان
Yenal Gökpek, Metin Bilge, Duygu Bilge, Ãzgür Alver, Cemal Parlak,