کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5417275 | 1506926 | 2009 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Interaction of NCO with small silver clusters: A density functional study
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Interaction of NCO with small silver clusters: A density functional study Interaction of NCO with small silver clusters: A density functional study](/preview/png/5417275.png)
چکیده انگلیسی
Density functional calculations have been carried out for AgnNCOâ, AgnNCO, AgnNCO+ and AgnNCO2+ clusters with n ⩽ 6. It was found that for small n, charge state has a strong influence on NCO location site. The ground states of the neutral and anionic complex clusters have a dominantly planar structure while most of the cationic complex clusters prefer to three-dimensional structure. In comparison with free NCO, the N-C distances decrease and the C-O distances increase in AgnNCOâ and AgnNCO, while quite the reverse can be found in AgnNCOâ and AgnNCO2+. The NCO binding energy has a clear odd-even oscillation behavior.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 897, Issues 1â3, 15 March 2009, Pages 100-105
Journal: Journal of Molecular Structure: THEOCHEM - Volume 897, Issues 1â3, 15 March 2009, Pages 100-105
نویسندگان
Shuang Zhao, YunLai Ren, JianJi Wang, WeiPing Yin,