کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
57137 | 47107 | 2009 | 4 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical investigation of the interaction between oxygen molecules and small Au clusters using approximately spin-projected geometry optimization (AP-opt) method
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی شیمی
کاتالیزور
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Theoretical investigation of the interaction between oxygen molecules and small Au clusters using approximately spin-projected geometry optimization (AP-opt) method Theoretical investigation of the interaction between oxygen molecules and small Au clusters using approximately spin-projected geometry optimization (AP-opt) method](/preview/png/57137.png)
چکیده انگلیسی
The effects of spin contamination errors in the optimized geometry of oxygen-adsorbed Au cluster model systems were examined by using broken symmetry geometry optimization (BS-opt) and an approximate spin-projected broken symmetry geometry optimization (AP-opt) method combined with the hybrid density functional (B3LYP) method. The AP-opt method effectively eliminated spin contamination errors from the BS-opt calculations of optimized geometry and energy of Aun–O2 (n = 1, 2 and 13) model systems.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Catalysis Today - Volume 143, Issues 3–4, 30 May 2009, Pages 282–285
Journal: Catalysis Today - Volume 143, Issues 3–4, 30 May 2009, Pages 282–285
نویسندگان
M. Okumura, Y. Kitagawa, H. Yabushita, T. Saito, T. Kawakami,