کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5368508 | 1388399 | 2010 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
A density functional theory study of ethylene adsorption on Ni10(1 1 1), Ni13(1 0 0) and Ni10(1 1 0) surface cluster models and Ni13 nanocluster
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: A density functional theory study of ethylene adsorption on Ni10(1 1 1), Ni13(1 0 0) and Ni10(1 1 0) surface cluster models and Ni13 nanocluster A density functional theory study of ethylene adsorption on Ni10(1 1 1), Ni13(1 0 0) and Ni10(1 1 0) surface cluster models and Ni13 nanocluster](/preview/png/5368508.png)
چکیده انگلیسی
Ethylene adsorption was studied by use of DFT/B3LYP with basis set 6-31G(d,p) in Gaussian'03 software. It was found that ethylene has adsorbed molecularly on all clusters with Ï adsorption mode. Relative energy values were calculated to be â50.86Â kcal/mol, â20.48Â kcal/mol, â32.44Â kcal/mol and â39.27Â kcal/mol for Ni13 nanocluster, Ni10(1Â 1Â 1), Ni13(1Â 0Â 0) and Ni10(1Â 1Â 0) surface cluster models, respectively. Ethylene adsorption energy is inversely proportional to Ni coordination number when Ni10(1Â 1Â 1), Ni13(1Â 0Â 0) and Ni10(1Â 1Â 0) cluster models and Ni13 nanocluster are compared with each other.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Applied Surface Science - Volume 256, Issue 16, 1 June 2010, Pages 5088-5093
Journal: Applied Surface Science - Volume 256, Issue 16, 1 June 2010, Pages 5088-5093
نویسندگان
Nusret Duygu Yilmazer, Mehmet Ferdi Fellah, Isik Onal,