Modulating the molecular third-order optical nonlinearity by curved surface of carbon skeleton
| Autor: | Yangyang Hu, Xiudong Sun, Xin Zhou, Weiqi Li, Guiling Zhang, Xiaodong Xu, Ling Yang, Wei Quan Tian, Qiang Wang, Yingjie Jiang |
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| Rok vydání: | 2017 |
| Předmět: |
Surface (mathematics)
business.industry Biophysics Carbon skeleton chemistry.chemical_element 02 engineering and technology Conjugated system 010402 general chemistry 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences Molecular physics 0104 chemical sciences Physics::Popular Physics Third order Optical nonlinearity Optics chemistry Quantum dot Density functional theory Physical and Theoretical Chemistry 0210 nano-technology business Molecular Biology Carbon |
| DOI: | 10.6084/m9.figshare.5446549.v1 |
| Popis: | Curved π bowl compounds represent another class of the completely conjugated materials with quantum dot nature. Non-equivalent hybridisation type from rim to hub carbon atoms in curved π bowl compound triggers anisotropic physical properties. With density functional method (CAM-B3LYP) and response theory calculations, curved π bowl compounds exhibit large radial and axial component ratio for its polarisability and the second hyperpolarisability. More importantly, they possess larger effective mass second hyperpolarisability (γmass) and nondiagonal components (γxxyy) compared to C60. Except the static properties, the dispersion characters of dynamic cubic response of curved π bowl compounds have been analysed in large frequency range. |
| Databáze: | OpenAIRE |
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