کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
444652 | 693021 | 2008 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Structural, electronic, and magnetic properties of heterofullerene C58Si with odd number of atoms and a near planar tetracoordinate Si atom
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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چکیده انگلیسی
Density functional calculations and minimization techniques have been employed to characterize the structural and electronic properties of [5,6]-heterofullerene-C58Si-C2v. Since it has odd number of atoms and a near planar tetracoordinate Si atom on the skeleton of the cage, it has odd number of atoms assembling a cage and is a novel molecule. Vibrational frequencies of the molecule have been calculated at the B3LYP/6-31G* level of theory. The absence of imaginary vibrational frequency confirms that the molecule corresponds to a true minimum on the potential energy hypersurface. Sixteen 13C nuclear magnetic resonance (NMR) spectral signals of C58Si are characterized, and its heat of formation was estimated in this work.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Graphics and Modelling - Volume 26, Issue 8, June 2008, Pages 1327–1332
Journal: Journal of Molecular Graphics and Modelling - Volume 26, Issue 8, June 2008, Pages 1327–1332
نویسندگان
Feng-Ling Liu, Abraham F. Jalbout,