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
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Structural, electronic, and magnetic properties of heterofullerene C58Si with odd number of atoms and a near planar tetracoordinate Si atom
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
نویسندگان
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