کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5418872 1506961 2007 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Geometric and electronic structures of non-IPR metallofullerene La@C72
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Geometric and electronic structures of non-IPR metallofullerene La@C72
چکیده انگلیسی
The geometric and electronic structures of non-IPR metallofullerenes La@C72 were studied using density functional theory. The geometric optimization show that among four possible configurations for La@C72, the most favorable endohedral position is off-center site along the C2 axis in α plane pointing to the 5, 5 bond, the fusion of two pentagons. The calculations of electronic properties show that the spin densities are distributed onto all the carbons of C72. And La ion has little distribution to molecular orbitals.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 818, Issues 1–3, 30 September 2007, Pages 71-75
نویسندگان
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