Different Charging-Induced Modulations of Highest Occupied Molecular Orbital Energies in Fullerenes in Comparison with Carbon Nanotubes and Graphene Sheets☆☆Supported by the National Natural Science Foundation of China under Grant Nos 11374174, 51390471, 51527803, and 51701143, the National Basic Research Program of China under Grant No 2015CB654902, the National Key Research and Development Program under Grant No 2016YFB0700402, the Foundation for

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 . 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 , 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.