کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9590526 | 1507002 | 2005 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
On the α/β-[AlW12O40]5â stability: Revisited
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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: On the α/β-[AlW12O40]5â stability: Revisited On the α/β-[AlW12O40]5â stability: Revisited](/preview/png/9590526.png)
چکیده انگلیسی
The structure and stability of the α/β-[AlW12O40]5â anions have been investigated with seven density functional based methods. It has been found that the relative stability of these anions are sensitive to the density functionals, and the α isomer is more stable than the β one in both gas phase and simulated aqueous medium. This conclusion has also been supported by further calculations on the relative stability of the highly charged α/β-[XW12O40]yâ (X=Fe(III), Co(III), Zn(II)) anions. The BP86 incorrect assignment of the α/β-[XW12O40]5â (X=Al, Ga) stability in gas phase can be attributed to the insufficient functional.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 755, Issues 1â3, 30 November 2005, Pages 113-117
Journal: Journal of Molecular Structure: THEOCHEM - Volume 755, Issues 1â3, 30 November 2005, Pages 113-117
نویسندگان
Fu-Qiang Zhang, Hai-Shun Wu, Xiao-Fang Qin, Yong-Wang Li, Haijun Jiao,