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Computational investigation on the endohedral borofullerenes M@B40 (M = Sc, Y, La)

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Abstract

Stimulated by the recent fascinating finding of all-boron fullerene B40 (Zhai et al. in Nat Chem 6:727–731, 2014), we systematically investigated the structures, stabilities and electronic properties of its endohedral derivatives M@B40 (M = Sc, Y, La) by means of density functional theory computations. The binding energies of M@B40 are closely comparable with the classical M@C 2v (9)–C82 family, suggesting the considerable possibility to experimentally achieve these endohedral borofullerenes. The paramagnetic M@B40 molecules can easily form stable dimers with quenched magnetism, which could be avoided by exohedral functionalization and promise potential applications in the design of nanodevices. Furthermore, the infrared absorption spectra and 11B nuclear magnetic resonance spectra were computed to assist future experimental characterization.

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Acknowledgments

Support in China by the National Natural Science Foundation of China (21103224, 51332005), Program for Changjiang Scholars and Innovative Research Team in University (IRT13060), and in USA by Department of Defense (Grant W911NF-12-1-0083) and NSF (Grant EPS-1010094) is gratefully acknowledged. This research used the resource of the Shanghai Supercomputer Center.

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Authors and Affiliations

  1. School of Materials Science and Engineering, Hebei University of Technology, Tianjin, 300130, People’s Republic of China

    Peng Jin, Qinghua Hou & Chengchun Tang

  2. Department of Chemistry, Institute for Functional Nanomaterials, University of Puerto Rico, San Juan, PR, 00931, USA

    Zhongfang Chen

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  1. Peng Jin
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  2. Qinghua Hou
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  3. Chengchun Tang
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Correspondence to Peng Jin or Zhongfang Chen.

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Jin, P., Hou, Q., Tang, C. et al. Computational investigation on the endohedral borofullerenes M@B40 (M = Sc, Y, La). Theor Chem Acc 134, 13 (2015). https://doi.org/10.1007/s00214-014-1612-4

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