A DFT study on structures and stability of (XNR)4 cubic clusters

被引：0
|
作者：
Wu, HS [1 ]
Xu, XH [1 ]
Zhang, FQ [1 ]
Zhang, CJ [1 ]
机构：
[1] Shanxi Normal Univ, Dept Chem, Linfen 041004, Peoples R China
来源：
ACTA CHIMICA SINICA | 2002年 / 60卷 / 06期
关键词：
(XNR)(4) cubic clusters; DFT method; structure; chemical bond;
D O I：
暂无
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
The optimized geometries, infrared spectra and bonding behavior of (XNR)(4) [X = C, Si, Ge, Sn, Pb; R = H, CH3, C(CH3)(3), Si(CH3)(3), C6H5] cubic clusters and their fragments (XNR)(2) were investigated using B3LYP(DFT) method at compact effective potential CEP-121G level for the first time. The results show that the structure of (XNR)(4) is not stable as X = C, the stability of (XNH)(4) is the lowest as R = H. For the same substituent R, the order of stability of cubic clusters is that: (PbNR)(4) > (SnNR)(4) > (GeNR)(4) > (SiNR)(4) > (CNR)(4).
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页码：991 / 995
页数：5
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