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

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

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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.

superalkaline doped cyclo[18]carbonstructure and electronic propertiesnonlinear optical prop-ertiesdensity functional theory(DFT)

刘晓东、卢其亮、罗其全

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School of Physics and Material Science,Anhui University,Hefei 230601,China

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

Natural Science Foundation of Anhui ProvinceNational Natural Science Foundation of China

1908085MA1221703222

2024

10.1088/1674-1056/ace036

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
年,卷(期)：2024.33(2)
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