کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5419169 | 1506998 | 2006 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical study on the stability of the novel B32 isomers and their metal-poly-boron MB32 cluster
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
Eight isomers of B32 cluster and metal-poly-boron MB32 complexes are examined at the B3LYP/6-31G(d) level to obtain the optimized geometries and vibrational frequencies. The expected B32 (Ih) isomer, proposed as conjugated polyhedron of C60, cannot be found as local energy minimum, owning to its large curvature strain and antiaromaticity. The tubular and quasi-planar B32 clusters are more stable than other three dimension (3D) structures. The calculated results show curvature strain, delocalized MOs and aromaticity play important role in the stability of B32 structures. What's more, some minima of MB32 (B32=tubular (1), quasi-planar (4), bowl (6) and cage (7); M=Li) are found, indicating bare B32 cluster can absorb a metal atom and form metal-poly-boron MB32 complexes. The interaction between metal atom and some B atom of B32 can be viewed as an ionic bond according to geometric, vibrational frequencies analysis, NBO calculation and the topological property â½2Ï(r) calculation.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 759, Issues 1â3, 14 February 2006, Pages 25-30
Journal: Journal of Molecular Structure: THEOCHEM - Volume 759, Issues 1â3, 14 February 2006, Pages 25-30
نویسندگان
Yuan-yuan Zhao, Ming-yu Zhang, Bao-guo Chen, Jian Zhang, Chia-Chung Sun,