Theoretical investigation on the optical absorption spectra in cyclo[n]carbons (n=10, 14, 18)
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arXiv
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| Format: | Preprint |
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2024
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| _version_ | 1866909154700951552 |
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| author | Hong, Xuhai Su, Lang Li, Jie |
| author_facet | Hong, Xuhai Su, Lang Li, Jie |
| contents | The optical absorption spectra of cyclo[n]carbons (n=10, 14, 18) are investigated in the framework of time-dependent density functional theory. The collective plasmon excitations well develop as the increases of the ring size and the symmetry group of cyclo[n]carbons. An increase in intensity for the main peaks with the growing number of atoms in cyclo[n]carbons is observed. With the increase of the radius of the monocyclic ring, as more electrons participate in the dipole oscillation the main excitation peaks are red-shifted to the lower energy. The highly symmetrical structures of cyclo[n]carbons (D_{nh}) possess degenerate levels, leading to simpler spectra with fewer peaks. The Fourier transform of the induced electron density of the cyclo[n]carbons (n=10, 14, 18) is investigated at the excitation frequencies. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2403_19952 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Theoretical investigation on the optical absorption spectra in cyclo[n]carbons (n=10, 14, 18) Hong, Xuhai Su, Lang Li, Jie Atomic and Molecular Clusters The optical absorption spectra of cyclo[n]carbons (n=10, 14, 18) are investigated in the framework of time-dependent density functional theory. The collective plasmon excitations well develop as the increases of the ring size and the symmetry group of cyclo[n]carbons. An increase in intensity for the main peaks with the growing number of atoms in cyclo[n]carbons is observed. With the increase of the radius of the monocyclic ring, as more electrons participate in the dipole oscillation the main excitation peaks are red-shifted to the lower energy. The highly symmetrical structures of cyclo[n]carbons (D_{nh}) possess degenerate levels, leading to simpler spectra with fewer peaks. The Fourier transform of the induced electron density of the cyclo[n]carbons (n=10, 14, 18) is investigated at the excitation frequencies. |
| title | Theoretical investigation on the optical absorption spectra in cyclo[n]carbons (n=10, 14, 18) |
| topic | Atomic and Molecular Clusters |
| url | https://arxiv.org/abs/2403.19952 |