Structure,electronic,and nonlinear optical properties of superalkaline M3O(M=Li,Na)doped cyclo[18]carbon

刘晓东 ¹卢其亮 ¹罗其全²

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作者信息

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;Department of Chemical Physics,University of Science and Technology of China,Hefei 230026,China
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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 M3O(M=Li,Na)-doped cyclo[18]carbon were studied by using density functional theory.M3O and the C18 rings are not coplanar.The C18 ring still exhibits alternating long and short bonds.The charge transfer between M3O and C18 forms stable[M3O]+[C18]-ionic complexes.C18M3O(M=Li,Na)shows striking optical nonlinearity,i.e.,their first-and second-order hyperpolarizability(βvec and γ||)increase considerably at λ=1907 nm and 1460 nm.

Key words

superalkaline doped cyclo[18]carbon/structure and electronic properties/nonlinear optical prop-erties/density functional theory(DFT)

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基金项目

Natural Science Foundation of Anhui Province(1908085MA12)

National Natural Science Foundation of China(21703222)

出版年

2024

中国物理B(英文版)

中国物理学会和中国科学院物理研究所

中国物理B(英文版)

CSTPCDEI

影响因子：0.995

ISSN：1674-1056

参考文献量73

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