Electronic and Spectroscopic Properties of La2@C112 Isomers

doi:10.1007/s40242-018-7330-z

Chemical Research in Chinese Universities ›› 2018, Vol. 34 ›› Issue (2): 241-246.doi: 10.1007/s40242-018-7330-z

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Electronic and Spectroscopic Properties of La₂@C₁₁₂ Isomers

WANG Mingqian¹, WANG Boning¹, LI Weiqi², ZHOU Xin¹, YANG Li¹, TIAN Weiquan³

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;
2. Department of Physics, Harbin Institute of Technology, Harbin 150001, P. R. China;
3. College of Chemistry and Chemical Engineering, Chongqing University, Chongqing 401331, P. R. China

Received:2017-10-23 Revised:2017-11-24 Online:2018-04-01 Published:2017-12-11
Contact: YANG Li,E-mail:yangli2014@hit.edu.cn;TIAN Weiquan,E-mail:tianwq@cqu.edu.cn E-mail:yangli2014@hit.edu.cn;tianwq@cqu.edu.cn
Supported by:
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).

Abstract

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 C₁₁₂^6- have been fully screened by the density functional tight-binding(DFTB) and density functional theory(DFT) methods for stu-dying 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.

Key words: C₁₁₂ fullerene, La-endohedral metallofullerene(La-EMF), Thermostability, IR spectrum, UV-Vis spectrum

WANG Mingqian, WANG Boning, LI Weiqi, ZHOU Xin, YANG Li, TIAN Weiquan. Electronic and Spectroscopic Properties of La₂@C₁₁₂ Isomers[J]. Chemical Research in Chinese Universities, 2018, 34(2): 241-246.

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Electronic and Spectroscopic Properties of La₂@C₁₁₂ Isomers

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