Configurations and characteristics of boron and B36 clusters

被引：5

作者：

Xu, Shuhong ^{[1
]}

Dong, Renjie ^{[1
]}

Lv, Changgui ^{[1
]}

Wang, Chunlei ^{[1
]}

Cui, Yiping ^{[1
]}

机构：

[1] Southeast Univ, Adv Photon Ctr, Nanjing 210096, Jiangsu, Peoples R China

来源：

JOURNAL OF MOLECULAR MODELING | 2017年 / 23卷 / 07期

关键词：

B-36; cluster; Configuration; Spectra; CIRCULAR-DICHROISM; GRAPHENE; OPPORTUNITIES;

D O I：

10.1007/s00894-017-3377-x

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

Characteristics of the ring and linear structures of the boron cluster B-36 and its doped clusters were investigated with DFT/B3LYP/6-31G. The results illustrate that the ring B-3 structure is the most stable configuration compared with other rings. Odd and even linear structures have different bonding; there is one different bond in the center of even linear structures, while the remaining bonds have left and right symmetry. The B-36 cluster upholds the configuration rule of pure ring and linear molecules. However, the N-doped B36N cluster exhibits obvious distortion compared with the B-36 molecule. The impurity N changes the structure of the energy band of the B-36 cluster. The wavelength of absorption spectra and electronic circular dichroism of the N-doped B36N cluster shifts to a longer wavelength compared with that of the B-36 cluster.

引用

页数：5

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