کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5417656 | 1506928 | 2009 | 4 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Lithium-doped (4,4) Boron nitride nanotube: Density functional theory study of N and B nuclear magnetic shielding and electric field gradient tensors
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
First principle values of nuclear magnetic shieldings and nuclear quadrupole coupling constants of B and N nuclei via density functional theory (DFT) were calculated for a hydrogen-capped (4,4) single-walled boron nitride nanotube (BNNT) (raw model) and a lithium-doped derivative of it (Li-doped model). The models were first fully relaxed and then the CQ and nuclear magnetic shielding tensor calculations were accomplished. Probing the results shows a heterogeneous electrostatic environment along the nanotube length with different layers. The disparity of results among this work and the other similar calculations is blatant .The computations were fully implemented by Gaussian 98 Software package.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 895, Issues 1â3, 15 February 2009, Pages 82-85
Journal: Journal of Molecular Structure: THEOCHEM - Volume 895, Issues 1â3, 15 February 2009, Pages 82-85
نویسندگان
Ahmad Seif, Asadollah Boshra, Majid Seif,