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Configurations and characteristics of boron and B36 clusters

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Abstract

Characteristics of the ring and linear structures of the boron cluster B36 and its doped clusters were investigated with DFT/B3LYP/6-31G. The results illustrate that the ring B3 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 B36 cluster upholds the configuration rule of pure ring and linear molecules. However, the N-doped B36N cluster exhibits obvious distortion compared with the B36 molecule. The impurity N changes the structure of the energy band of the B36 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 B36 cluster.

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Acknowledgments

This work is supported by the National Key Basic Research Program of China (Grant No.2015CB352002), National Nature Science Foundation of China (Grant Nos. 11274062, 61475034, 61378045), the Fundamental Research Funds for the Central Universities (No.2242014R30006), the Natural Science Foundation of Jiangsu Province Youth Fund (Grant No. BK20140650), and “the Fundamental Research Funds for the Central Universities”.

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Authors and Affiliations

  1. Advanced Photonics Center, Southeast University, Nanjing, Jiangsu, 210096, China

    Shuhong Xu, Renjie Dong, Changgui Lv, Chunlei Wang & Yiping Cui

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  1. Shuhong Xu
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  2. Renjie Dong
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  3. Changgui Lv
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  4. Chunlei Wang
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  5. Yiping Cui
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Correspondence to Shuhong Xu.

Electronic supplementary material

ESM 1

Data from the higher level calculation MP2/6-31G(d,p) have been listed in Supporting Information S1. WBI values of the B7 cluster are listed in Supporting Information S2. The configuration of linear B2 to B15 molecules are shown in Supporting Information S3. (DOCX 1361 kb)

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Xu, S., Dong, R., Lv, C. et al. Configurations and characteristics of boron and B36 clusters. J Mol Model 23, 198 (2017). https://doi.org/10.1007/s00894-017-3377-x

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