期刊
OPTIK
卷 165, 期 -, 页码 319-331出版社
ELSEVIER GMBH, URBAN & FISCHER VERLAG
DOI: 10.1016/j.ijleo.2018.03.124
关键词
Doped biphenalenyl diradical pi dimer; Superalkali; First hyperpolarizability
类别
资金
- start-up Foundation of Fujian University of Technology [GY-Z13109, GY-S14062]
- Development Foundation of Fujian University of Technology [GY-Z160127]
- Science and Technology Major Special Project of Fujian Province [2014HZ0005-1]
- Industrial Technology Innovation Foundation of Fujian Province [2015-779]
- Fujian federation of Social Science Circles [FJ2016C085]
- Education Department of Fujian Province [JAS160340]
- National Natural Science Foundation of China [21173225, 91222204, 21473203]
- National Basic Research Program of China [2014CB845605]
A series of novel biphenalenyl diradical dimer have been theoretically designed via linking the (super) alkali to the biphenalenyl diradical dimer with boron substitution. Firstly, we designed three molecules, Li-BC25H18 (1), Na-BC25H15 (2), K-BC25H18 (3). It is revealed that energy gaps (E-gap) between highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) of all molecules are in a range of 1.321-1.350 ev. The results indicate that the first hyperpolarizabilities of M-pi dimer (M = Li, Na, K) increase with alkali atom number. Potassium atom can be more powerful in increasing the first hyperpolarizabilities of M-pi dimer. For M3O-pi dimer, they have structural isomers, LiO3BC25H18 (1A, 1B), NaO3-BC25H18 (2A, 3B), KO3-BC25H18 (3A, 3B). Compared with M-BC25H15 (M = Li, Na, K), M3O-BC25H18 (M = Li, Na, K) exhibit a comparable electronic stability except 2A and 3A. Furthermore, introducing superalkali unit M3O as the electron source can lead to larger nonlinear optical response. The results show that M3O-pi dimer exhibit the larger first hyperpolarizability (1616-11,902 au). Therefore, M3O-pi dimer are expected to be potential candidates for NLO materials. We hope that this study could provide a new idea for designing nonlinear optical materials using diradical dimer. (C) 2018 Elsevier GmbH. All rights reserved.
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