کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5395433 | 1392238 | 2011 | 4 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
A computational study on the structures and stability of fullerene derivatives C58X18
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: A computational study on the structures and stability of fullerene derivatives C58X18 A computational study on the structures and stability of fullerene derivatives C58X18](/preview/png/5395433.png)
چکیده انگلیسی
The structures and stability of fullerene derivatives were obtained from the results of density functional theory calculations that were performed on 6 non-classical and 306 classical isomers of C58X18 (X = H, F, Cl). The calculated results demonstrated that the most energetically stable isomers of C58H18 and C58F18 are heptagon-containing non-classical structures. However, for the X = Cl series of isomers, the classical C58Cl18-1156 isomer is predicted to be over 34 kcal molâ1 energetically stable than the non-classical structures. Structural analysis demonstrates that the size of added atoms plays an important role in determining the structures and stability of C58X18 (X = H, F, Cl).
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational and Theoretical Chemistry - Volume 963, Issue 1, January 2011, Pages 115-118
Journal: Computational and Theoretical Chemistry - Volume 963, Issue 1, January 2011, Pages 115-118
نویسندگان
He-Li Zhao, Fusheng Pan, Zuo-Hua Liu, Chang-Yuan Tao, Li-Hua Gan,