The self-consistent charge density functional tight-binding theory study of carbon adatoms using tuned Hubbard U parameters

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• 作者：Jia Wang ; Xing Dai ; Wanrun Jiang ; Tianrong Yu and Zhigang Wang
• 刊名：International Journal of Quantum Chemistry
• 出版年：2017
• 出版时间：February 15, 2017
• 年：2017
• 卷：117
• 期：4
• 全文大小：761K
• ISSN：1097-461X

文摘

The self-consistent charge density functional tight-binding (DFTB) theory is a useful tool for realizing the electronic structures of large molecular complex systems. In this study, the electronic structure of C₆₁ formed by fullerene C₆₀ with a carbon adatom is analyzed, using the fully localized limit and pseudo self-interaction correction methods of DFTB to adjust the Hubbard U parameter (DFTB + U). The results show that both the methods used to adjust U can significantly reduce the molecular orbital energy of occupied states localized on the defect carbon atom and improve the gap between highest occupied molecular orbital(HOMO) and lowest unoccupied molecular orbital(LUMO) of C₆₁. This work will provide a methodological reference point for future DFTB calculations of the electronic structures of carbon materials.