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Tuning the Spectrum Properties of Fullerene C60: Using a Strong External Electric Field

  • Xiangyun Zhang
  • Yuzhu LiuEmail author
  • Xinyu Ma
  • Bumaliya Abulimiti
Original Paper
  • 20 Downloads

Abstract

The electric field can change the absorption of fullerene C60 to different wavelengths of light by affecting the vibrational modes and electronic transitions. The IR spectrum of fullerene C60 under the strong electric field is studied on B3LYP/6-31G* basis set using density function theory. With the external electric field decreasing, silent modes Hg(1), Ag(1), Gu(2), Hg(5), Ag(2), Hu(7) become active. Meanwhile, UV–Vis spectrum, the excitation energy, excitation wavelength and oscillator strength of first fourteen excited states of fullerene C60 under the field are also studied in B3LYP/6-31G* basis set using time-dependent density functional theory. With the electric field increasing, the absorption peak of fullerene C60 occurs then shifts towards the long-wave region. The excitation energy decrease and the excitation wavelength increase correspondingly, and external electric field makes fullerene C60 absorb energy from 1.01 to 2.31 eV in theory. The energy gap decreases drastically from 2.74 to 1.38 eV, which contributed to tune the energy gap of fullerene C60 by the effect of the electric field in a wide range. It is possible to use electric field to tune fullerene C60 into new energy storage material.

Keywords

External electric field Cluster Fullerene C60 IR spectrum Excited state 

Notes

Acknowledgements

This work was supported by the (National Natural Science Foundation of China) under Grant (Nos. 91850114, 11564040, and 21763027); Natural Science Foundation of the Higher Education Institutions of Jiangsu Province of China (No. 18KJA140002), Natural Science Foundation of JiangSu Province (No. BK20160958) and (‘Six Talent Peaks’ Project in Jiangsu Province) under Grant (No. 2015-JNHB-011). The authors are grateful to Prof. Aihua Liu from Jilin University for inspiration for this project and useful discussion on this work.

Supplementary material

10876_2018_1486_MOESM1_ESM.docx (192 kb)
Supplementary material 1 (DOCX 192 kb)

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Copyright information

© Springer Science+Business Media, LLC, part of Springer Nature 2019

Authors and Affiliations

  • Xiangyun Zhang
    • 1
    • 2
  • Yuzhu Liu
    • 1
    • 2
    Email author
  • Xinyu Ma
    • 1
    • 2
  • Bumaliya Abulimiti
    • 3
  1. 1.Jiangsu Key Laboratory for Optoelectronic Detection of Atmosphere and OceanNanjing University of Information Science and TechnologyNanjingPeople’s Republic of China
  2. 2.Jiangsu Collaborative Innovation Center on Atmospheric Environment and Equipment Technology (CICAEET)NanjingPeople’s Republic of China
  3. 3.College of Physics and Electronic EngineeringXinjiang Normal UniversityUrumqiPeople’s Republic of China

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