کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5417355 1506916 2009 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Theoretical study on C32 fullerenes and their endohedral complexes with noble gas atoms
کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Theoretical study on C32 fullerenes and their endohedral complexes with noble gas atoms
چکیده انگلیسی

Non-isolated pentagon fullerenes with a series of special physical and chemical properties have potential applications in the fields of pharmaceutics, chemical catalysis and superconducting materials. On the basis of theoretical calculations, stabilities and aromaticities of pure and doped C32 fullerene isomers are calculated at B3LYP/6-31+G(d) level systematically for the first time. Formation enthalpies and BSSE-corrected encapsulation energies of endohedral fullerenes are also studied at the same level of theory, the changes of corrected single point energy sequence are possibly useful in controlling the proportions of different isomers in chemical synthesis.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 907, Issues 1–3, 15 August 2009, Pages 104-108
نویسندگان
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