Journal
SCIENTIFIC REPORTS
Volume 6, Issue -, Pages -Publisher
NATURE PUBLISHING GROUP
DOI: 10.1038/srep30562
Keywords
-
Categories
Funding
- Ministry of Science and Technology of Taiwan [MOST104-2628-M-002-011-MY3]
- National Taiwan University [NTU-CDP-105R7818]
- Center for Quantum Science and Engineering at NTU [NTU-ERP-105R891401, NTU-ERP-105R891403]
- National Center for Theoretical Sciences of Taiwan
Ask authors/readers for more resources
We investigate the role of Kekule and non-Kekule structures in the radical character of alternant polycyclic aromatic hydrocarbons (PAHs) using thermally-assisted-occupation density functional theory (TAO-DFT), an efficient electronic structure method for the study of large ground-state systems with strong static correlation effects. Our results reveal that the studies of Kekule and non-Kekule structures qualitatively describe the radical character of alternant PAHs, which could be useful when electronic structure calculations are infeasible due to the expensive computational cost. In addition, our results support previous findings on the increase in radical character with increasing system size. For alternant PAHs with the same number of aromatic rings, the geometrical arrangements of aromatic rings are responsible for their radical character.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available