Physical Mechanism of Nonlinear Spectra in Triangene

In this work, we theoretically investigate the linear and nonlinear optical absorption properties of open triangulene spin chains and cyclic triangulene spin chains in relation to their lengths and shapes. The physical mechanism of local excitation within the triangular alkene unit and the weak char...

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Bibliographic Details
Published in:Molecules (Basel, Switzerland) Switzerland), 2023-04, Vol.28 (9), p.3744
Main Authors: Zhang, Na, Feng, Weijian, Wen, Hanbo, Feng, Naixing, Sheng, Hao, Huang, Zhixiang, Wang, Jingang
Format: Article
Language:English
Subjects:
Absorption
Analysis
Carbon
Charge transfer
Chirality
Computer software industry
Dipole moments
ECD
Electric dipoles
Electrostatic properties
Excitation
Graphene
Light
Magnetic dipoles
Magnetic properties
Nonlinear optics
Olefins
OPA
Optical properties
Photon absorption
Photons
Quantum dots
Spectra
TPA
triangulene
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Summary:In this work, we theoretically investigate the linear and nonlinear optical absorption properties of open triangulene spin chains and cyclic triangulene spin chains in relation to their lengths and shapes. The physical mechanism of local excitation within the triangular alkene unit and the weak charge transfer between the units are discussed. The uniformly distributed electrostatic potential allows the system to have a small permanent dipole moment that blocks the electronic transition in the light excitation such that the electronic transition can only be carried out between adjacent carbon atoms. The one-photon absorption (OPA) spectra and two-photon absorption (TPA) spectra are red-shifted with the addition of triangulene units compared to N = 3TSCs (triangulene spin chains, TSCs). Here, TPA is mainly caused by the first step of the transition. The length of the spin chain has a significant adjustment effect on the photon cross-section. TSCs of different lengths and shapes can control chirality by adjusting the distribution of the electric dipole moment and transition magnetic dipole moment. These analyses reveal the photophysical properties of triangulene and provide a theoretical basis for studying the photophysical properties of triangulene and its derivatives.
ISSN:1420-3049
1420-3049
DOI:10.3390/molecules28093744