Möbius carbon nanobelts (MCNBs) have attracted the attention of more and more researchers, because of their torsional π conjugate structures and Möbius aromatic characteristics. Möbius rule showed that 4n π-electron MCNBs were aromatic. Several MCNBs have been successfully synthesized experimentally recently. However, the theoretical studis on the third-order NLO properties and excited state electron transition characteristics of MCNBs have not been reported. We used density functional theory to study the structure, molecular orbital, aromaticity, absorption spectrum and third-order nonlinear optical properties of the MCNBs rings. The results show that the aromatic properties of the ring come from the twisted benzene ring on the ring. With the increase of the number of benzene rings and the volume of the rings, the charge transfer region of the MCNBs gradually concentrates on the twisted benzene ring, and the maximum absorption spectrum has a small red shift. The polarizability and hyperpolarizability of the MCNBs increase with the increase of the number of benzene rings. This is because the number of benzene rings increases, the volume of the MCNBs increases, the electron space range value gradually increases, and larger MCNBs have larger well-separated positive and negative second hyperpolarizability density amplitudes. This work provided the novel interplay between the size of MCNBs and the third order NLO responses, and provided a theoretical basis for the MCNBs as an excellent nonlinear optical material.

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