کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5418068 | 1506946 | 2008 | 10 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Geometries and stabilities of (n + 4)-membered monocyclic CnB4 (n = 2-9) clusters
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Geometries and stabilities of (n + 4)-membered monocyclic CnB4 (n = 2-9) clusters Geometries and stabilities of (n + 4)-membered monocyclic CnB4 (n = 2-9) clusters](/preview/png/5418068.png)
چکیده انگلیسی
The DFT(B3LYP)/6-311+G(d) method is used to study the geometries, growth feature, and relative stability of 106 lower-energy isomers of monocyclic CnB4 (n = 2-9). Vibrational frequency analysis is performed to ensure the optimized isomers are stable at the same level. It is interesting to find that the formation of the lowest-energy isomers of monocyclic CnB4 (n = 2-9) is through joining -Cm- (m = 0-2) and -Cn- (n = 0-5) carbon chains by two B-C-B bridges under the constraint of C2v symmetry (or D2h symmetry if m = n). The stability of global minimum isomers is discussed based on their binding energies per atom, the incremental binding energy, second order energy difference, vertical ionization energy, vertical electron affinity, and average polarizability.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 855, Issues 1â3, 30 April 2008, Pages 82-91
Journal: Journal of Molecular Structure: THEOCHEM - Volume 855, Issues 1â3, 30 April 2008, Pages 82-91
نویسندگان
Jingling Shao, Xiaolei Zhu, Xiaohua Lu, Rongwei Shi,