کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9590688 | 1507001 | 2005 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Stable structures of neutral and ionic Gen (n=11-19) clusters
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Stable structures of neutral and ionic Gen (n=11-19) clusters Stable structures of neutral and ionic Gen (n=11-19) clusters](/preview/png/9590688.png)
چکیده انگلیسی
The lowest-energy structures of neutral and ionic Gen (n=11-19) clusters are obtained by using the full-potential linear-muffin-tin-orbital molecular-dynamics (FP-LMTO-MD) method based on some genetic operations. We find a number of new ground state structures, which are more stable than those reported previously. Most of the lowest energy structures for the neutral and ionic Gen (n=11-19) clusters are obviously different from those of the corresponding Sin clusters although the geometrical configurations of the small clusters (n<10) are basically the same. Our results also show that all the lowest energy structures of the cationic Gen (n=11-19) clusters have the similar geometrical configurations to those of the corresponding neutral Gen (n=11-19) clusters except for n=11. However, for the anionic Gen (n=11-19) clusters, the conclusion is almost the reverse. In addition, for the smaller clusters with nâ¤13, the polyhedral structures are more favorable, while the larger clusters from n=14 prefer the stacked structures. For the negative ions, their ground state structures transit from stacked structures into compacted structures at n=18.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 756, Issues 1â3, 9 December 2005, Pages 19-24
Journal: Journal of Molecular Structure: THEOCHEM - Volume 756, Issues 1â3, 9 December 2005, Pages 19-24
نویسندگان
Bao-Xing Li, Fang-Shu Liang, Yu-hong Zhu, Jie Xu, Guo-qiao Lai,