Yang Hongping, Yam Chi-Yung, Zhang Aihua, Xu Zhiping, Luo Jun, Zhu Jing
National 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 (MOE), Tsinghua University, Beijing, 100084, P. R. China.
Phys Chem Chem Phys. 2015 Mar 21;17(11):7248-54. doi: 10.1039/c4cp05418k.
The highest occupied molecular orbital (HOMO) energies of carbon nanotubes (CNTs) and graphene are crucial in fundamental and applied research of carbon nanomaterials, and so their modulation is desired. Our first-principles calculations reveal that the HOMO energies of CNTs and graphene can both be raised by negatively charging, and that the rate of increase of the HOMO energy of a CNT is much greater and faster than that of graphene with the same number of C atoms. This discriminative modulation holds true regardless of the number of C atoms and the CNT type, and so is universal. This work provides a new opportunity to develop all-carbon devices with CNTs and graphene as different functional elements.
碳纳米管（CNTs）和石墨烯的最高占据分子轨道（HOMO）能量在碳纳米材料的基础研究和应用研究中至关重要，因此人们希望对其进行调控。我们的第一性原理计算表明，通过带负电荷，碳纳米管和石墨烯的HOMO能量均可提高，并且在相同碳原子数的情况下，碳纳米管HOMO能量的增加速率比石墨烯大得多且快得多。这种有区别的调控无论碳原子数量和碳纳米管类型如何都成立，因此具有普遍性。这项工作为开发以碳纳米管和石墨烯作为不同功能元件的全碳器件提供了新机会。
