کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5352763 | 1503573 | 2017 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
A comparative computational study on the BN ring doped nanographenes
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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چکیده انگلیسی
The electronic, optical, energetic, and structural properties of a HBC (hexa-peri-hexabenzocoronene) nanographene and its central benzene- and coronene-like BN substituted forms, and also full BN analogue were investigated using density functional theory. It was found that a larger number of carbon atoms cause a more negative cohesive energy and, thereby a greater structural stability. Our nucleus independent chemical shift analysis indicates that the aromaticity and Clar's sextet rule determine the relative stability of these structures. The benzene-like or coronene-like doping makes the HBC more insulator or semiconductor. Electron-hole Frenkel type exciton binding energy was predicted and calculated to be nearly identical for all nanographenes in the range of 0.61-0.69Â eV. The coronene-like BN-doped HBC (BN2-HBN) shows higher conductivity due to very narrow optical and HOMO-LUMO energy gap. Partial density of states analysis indicates that the BN2-HBC electronically can be assumed a full BN whose peripheral atoms are replaced by carbon atoms. These carbon atoms are responsible for new states which are appeared within the gap.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Applied Surface Science - Volume 396, 28 February 2017, Pages 740-745
Journal: Applied Surface Science - Volume 396, 28 February 2017, Pages 740-745
نویسندگان
E. Vessally, S. Soleimani-Amiri, A. Hosseinian, L. Edjlali, A. Bekhradnia,