| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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Different Charging-Induced Modulations of Highest Occupied Molecular Orbital Energies in Fullerenes in Comparison with Carbon Nanotubes and Graphene Sheets |
| Hong-Ping Yang1†, Hai-Hong Bao2†, Li-Li Han2, Wen-Juan Yuan2**, Jun Luo2, Jing Zhu1** |
1National Center for Electron Microscopy in Beijing, School of Materials Science and Engineering, The State Key Laboratory of New Ceramics and Fine Processing, Key Laboratory of Advanced Materials, Tsinghua University, Beijing 100084
2Center for Electron Microscopy, Institute for New Energy Materials & Low-Carbon Technologies, School of Materials Science and Engineering, Tianjin University of Technology, Tianjin 300384
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| Cite this article: |
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Hong-Ping Yang, Hai-Hong Bao, Li-Li Han et al 2018 Chin. Phys. Lett. 35 127301 |
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Abstract The highest occupied molecular orbital (HOMO) energies of fullerenes are found by quantitative first-principles calculations to be raised by negative charging, and the rising rate rank of the fullerenes is C$_{60}>$C$_{70}>$C$_{80}>$C$_{90}$ $>$C$_{100}>$C$_{180}$. Then we compare fullerenes with carbon nanotubes (CNTs) and graphene sheets (GSs) and find that the increase of the HOMO energy of a fullerene is much faster than that of CNTs and graphene sheets with the same number of C atoms. The rising rate rank is fullerene$>$CNT$>$GS, which holds no matter what the number of C atoms is or which structure the fullerene isomer is. This work paves a new path for developing all-carbon devices with low-dimensional carbon nanomaterials as different functional elements.
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Received: 02 July 2018
Published: 23 November 2018
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| PACS: |
73.22.-f
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(Electronic structure of nanoscale materials and related systems)
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71.15.Ap
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(Basis sets (LCAO, plane-wave, APW, etc.) and related methodology (scattering methods, ASA, linearized methods, etc.))
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61.48.-c
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(Structure of fullerenes and related hollow and planar molecular structures)
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