Structure, electronic, and nonlinear optical properties of superalkaline M3O (M = Li, Na) doped cyclo[18]carbon
Xiao-Dong Liu(刘晓东)1, Qi-Liang Lu(卢其亮)1,†, and Qi-Quan Luo(罗其全)2,3
1 School of Physics and Material Science, Anhui University, Hefei 230601, China; 2 Institute of Physical Science and Information Technology, Anhui University, Hefei 230601, China; 3 Department of Chemical Physics, University of Science and Technology of China, Hefei 230026, China
Abstract Cyclo[18]carbon has received considerable attention thanks to its novel geometric configuration and special electronic structure. Superalkalis have low ionization energy. Doping a superalkali in cyclo[18]carbon is an effective method to improve the optical properties of the system because considerable electron transfer occurs. In this paper, the geometry, bonding properties, electronic structure, absorption spectrum, and nonlinear optical (NLO) properties of superalkaline O (, Na)-doped cyclo[18]carbon were studied by using density functional theory. O and the C rings are not coplanar. The C ring still exhibits alternating long and short bonds. The charge transfer between O and C forms stable [O][C] ionic complexes. CO (, Na) shows striking optical nonlinearity, i.e., their first- and second-order hyperpolarizability ( and ) increase considerably at nm and 1460 nm.
Fund: Project supported by the Natural Science Foundation of Anhui Province (Grant No. 1908085MA12) and the National Natural Science Foundation of China (Grant No. 21703222).
Corresponding Authors:
Qi-Liang Lu
E-mail: qllufd@vip.sina.com
Cite this article:
Xiao-Dong Liu(刘晓东), Qi-Liang Lu(卢其亮), and Qi-Quan Luo(罗其全) Structure, electronic, and nonlinear optical properties of superalkaline M3O (M = Li, Na) doped cyclo[18]carbon 2024 Chin. Phys. B 33 023601
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