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The self‐consistent charge density functional tight‐binding theory study of carbon adatoms using tuned Hubbard U parameters
Author(s) -
Wang Jia,
Dai Xing,
Jiang Wanrun,
Yu Tianrong,
Wang Zhigang
Publication year - 2017
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.25320
Subject(s) - tight binding , density functional theory , homo/lumo , charge (physics) , hubbard model , electronic structure , carbon fibers , molecular orbital , chemistry , atom (system on chip) , work (physics) , fullerene , band gap , molecular physics , fragment molecular orbital , computational chemistry , chemical physics , physics , condensed matter physics , materials science , molecule , quantum mechanics , superconductivity , organic chemistry , composite number , computer science , composite material , embedded system
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 C 61 formed by fullerene C 60 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 C 61 . This work will provide a methodological reference point for future DFTB calculations of the electronic structures of carbon materials.