کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5419285 | 1506997 | 2006 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Comparison studies of fullerenes C72, C74, C76 and C78 by tight-binding Monte Carlo and quantum chemical methods
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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: Comparison studies of fullerenes C72, C74, C76 and C78 by tight-binding Monte Carlo and quantum chemical methods Comparison studies of fullerenes C72, C74, C76 and C78 by tight-binding Monte Carlo and quantum chemical methods](/preview/png/5419285.png)
چکیده انگلیسی
From C72 to C78, the top 20 low-energy isomers screened out from all isomers of each fullerene are optimized and computed by tight-binding Monte Carlo (TBMC), semi-empirical PM3, and ab initio B3LYP/6-31G*//HF/3-21G methods. The comparison results show that the TBMC method can efficiently optimize the structures and correctly predicate the low energy isomers. The relative energies computed by TBMC are in good agreement with the high-lever B3LYP calculation results. Our TBMC and B3LYP results show that the most energetically favorable structure of C72 is not an isomer satisfying the isolated pentagon rule (IPR), which is different with the result by PM3. The symmetry of the most stable IPR isomer tends to low as the fullerene becomes large and several non-isolated-pentagon structures are found to have low symmetries and low energies close to the most stable isomer.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 760, Issues 1â3, 28 February 2006, Pages 153-158
Journal: Journal of Molecular Structure: THEOCHEM - Volume 760, Issues 1â3, 28 February 2006, Pages 153-158
نویسندگان
Yi Lin, Wensheng Cai, Xueguang Shao,