کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1547757 997643 2007 4 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Reactivities of C60C60 and C70C70
موضوعات مرتبط
مهندسی و علوم پایه مهندسی مواد مواد الکترونیکی، نوری و مغناطیسی
پیش نمایش صفحه اول مقاله
Reactivities of C60C60 and C70C70
چکیده انگلیسی

We study the reactivities of IhIhC60C60 and D5hD5hC70C70 fullerenes in the framework of the density-functional theory. To quantify the reactivities of fullerenes, we calculate the total energies of the system consisting of a fullerene and a C atom as a function of the distance from each C site on the fullerene surface to the C atom, and obtain the reaction energy defined as energy gain at the minimum-energy configuration from the infinite distance configuration. Surprisingly, it is found that some of the C70C70 sites have larger reaction energies than that of C60C60, although C70C70 is energetically more stable than C60C60. This result sheds new light on the formation process of fullerenes and the abundance of C60C60 in soot.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physica E: Low-dimensional Systems and Nanostructures - Volume 40, Issue 2, December 2007, Pages 285–288
نویسندگان
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