کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5417405 | 1506929 | 2009 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
A DFT investigation on ZnO clusters and nanostructures
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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چکیده انگلیسی
The stable structures of the (ZnO)n (n = 1-12) were fully optimized with Gaussian 98 program package at B3LYP/6-31G level, and we found that, for n = 1-5, the ring structures is more stable, but for n > 5, the three-dimensional structures is more stable than the ring ones. But the stable ring geometries for n = 9 were not gotten, and when n > 10, the ring structures no longer exist. Our calculation also shows that, with the growth of n the 3D structures are more favorable in energy, and the Zn and O atoms tend to adopt higher coordination numbers. Moreover, the stimulated IR spectra can help us distinguish the ring structures from the cubic or hexagonal packing ones.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 894, Issues 1â3, 30 January 2009, Pages 121-127
Journal: Journal of Molecular Structure: THEOCHEM - Volume 894, Issues 1â3, 30 January 2009, Pages 121-127
نویسندگان
Xueli Cheng, Feng Li, Yanyun Zhao,