Different Charging-Induced Modulations of Highest Occupied Molecular Orbital Energies in Fullerenes in Comparison with Carbon Nanotubes and Graphene Sheets
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
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.
2018, Vol. 35 
