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Spectrum and Physical Properties of C70 Under the External Electric Field

  • Qianjin Xiang
  • Yuzhu LiuEmail author
  • Xiangyun Zhang
  • Yiqun Duan
  • Abulimiti Bumaliya
  • Mei XiangEmail author
Original Paper
  • 7 Downloads

Abstract

Fullerene C70 has a broad application prospect. It is of great significance for investigating the properties of fullerene C70 under the external electric field. The dipole moment, energy gap and infrared spectrum of fullerene C70 molecule under external electric field (0–0.040 atomic units) are studied with density functional theory at B3PW91/3-21G level. The dipole moment increases almost linearly from 0.005 to 65.005 Debye and the energy gap decreases continuously. The effect of external electric field on the infrared spectrum is great and it can be found that certain vibrational mode become active due to the symmetry reduction due to the external electric field. Meanwhile, the ultraviolet–visible absorption spectra, the excitation wavelength, the excitation energy, and oscillator strength of first fourteen excited states of fullerene C70 under the external electric field are also studied with the time-dependent density functional theory at B3PW91/3-21G level. It is found that the absorption peak of fullerene C70 occurs red shift from 504.78 to 736.39 nm. The excitation energy decreases rapidly and the excitation wavelength increases a lot with the external electric field. The results can offer an important reference to use external electric field to tune the properties of fullerene C70.

Keywords

Fullerene C70 External electric field IR spectrum Tunnel ionization Excited states 

Notes

Acknowledgements

This project is supported by the National Natural Science Foundation of China (Grant Nos. U1932149, 21763207), six talent peaks project in Jiangsu Province (Grant No. 2015-JNHB-011), and Natural Science Foundation of Jiangsu Province of China (No. BK20191395), Natural Science Foundation of the Higher Education Institutions of Jiangsu Province of China (No. 18KJA140002) and College Students’ Practice Innovation Training Program of Nuist (Grant No. 201910300033Z).

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Copyright information

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

Authors and Affiliations

  1. 1.Jiangsu Key Laboratory for Optoelectronic Detection of Atmosphere and OceanNanjing University of Information Science & 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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