کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5418827 | 1506974 | 2007 | 10 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
An investigation of hydrogen bonded neutral B4Hn (n = 1-11) and anionic B4H11(-1) clusters: Density functional study
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: An investigation of hydrogen bonded neutral B4Hn (n = 1-11) and anionic B4H11(-1) clusters: Density functional study An investigation of hydrogen bonded neutral B4Hn (n = 1-11) and anionic B4H11(-1) clusters: Density functional study](/preview/png/5418827.png)
چکیده انگلیسی
In this study, detailed analysis of the structural stability of hydrogen bonded four-atom boron clusters within the framework of density functional theory (DFT) is presented. Effects of the number of hydrogen atoms on the structural stability of B4, binding energy of the clusters, and also on the boron-hydrogen binding energy are investigated. Attention is also paid to the determination of energetically the most stable geometries of B4Hn (n = 1-11) boron hydrides, and to their isomers. The lower-lying electronic states of the B4Hn structures are investigated. In addition natural electron configurations of the most stable clusters and charge transfer between the atoms in the cluster are also analyzed. Furthermore, the stability of anionic form of B4H11(-1) cluster is examined.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 805, Issues 1â3, 28 March 2007, Pages 91-100
Journal: Journal of Molecular Structure: THEOCHEM - Volume 805, Issues 1â3, 28 March 2007, Pages 91-100
نویسندگان
Mustafa Böyükata, Cem ÃzdoÄan, Ziya B. Güvenç,