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Electronic and Spectroscopic Properties of La2@C112 Isomers

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Abstract

Among the 3352 isolated pentagon rule(IPR) isomers and 129073 non-IPR isomers satisfying adjacent pentagon pairs(APPs)≤2 of fullerene C112, the lowest-energy IPR and non-IPR isomers of C112 and C1126- have been fully screened by the density functional tight-binding(DFTB) and density functional theory(DFT) methods for studying the electronic and spectroscopic properties of La2@C112. The structural features and infrared and absorption spectra of those isomers were analyzed in detail, and the characteristic fingerprint absorption peaks were assigned. To clarify the relative stabilities of La2@C112 isomers at high temperature, entropy contributions were determined at the B3LYP level. IPR isomer La2@C112(C2:860136) is not the lowest-energy isomer but is one of the most important isomers. This is the first work that considers non-IPR C112 isomers when exploring the structure and properties of La2@C112.

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Authors and Affiliations

  1. Key Laboratory of Critical Materials Technology for New Energy Conversion and Storage, Ministry of Industry and Information, School of Chemistry and Chemical Engineering, Harbin Institute of Technology, Harbin, 150080, P. R. China

    Mingqian Wang, Boning Wang, Xin Zhou & Li Yang

  2. Department of Physics, Harbin Institute of Technology, Harbin, 150001, P. R. China

    Weiqi Li

  3. College of Chemistry and Chemical Engineering, Chongqing University, Chongqing, 401331, P. R. China

    Weiquan Tian

Authors
  1. Mingqian Wang
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  2. Boning Wang
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  3. Weiqi Li
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  4. Xin Zhou
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  5. Li Yang
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  6. Weiquan Tian
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Corresponding authors

Correspondence to Li Yang or Weiquan Tian.

Additional information

Supported by the National Natural Science Foundation of China(Nos.11574062, 21673025, 21303030, 21403047), the Fundamental Research Funds for the Central Universities of China and the Program for Innovation Research of Science in Harbin Institute of Technology, China(No.201620), the Open Project of the Key Laboratory of Polyoxometalate Science of the Ministry of Education of China(NENU) and the Fund of the State Key Laboratory of Supramolecular Structure and Materials of China( No.SKLSSM201723).

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Wang, M., Wang, B., Li, W. et al. Electronic and Spectroscopic Properties of La2@C112 Isomers. Chem. Res. Chin. Univ. 34, 241–246 (2018). https://doi.org/10.1007/s40242-018-7330-z

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  • DOI: https://doi.org/10.1007/s40242-018-7330-z

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