| Cite this article as: Li Wei-Yin,Shang Rui-Yong ,Wang Chun-Yong,Zhang Yong-Li. Study on the structural, electronic and optical properties of the Ag-Co clusters based on density functional theory [J]. J. At. Mol. Phys.(原子与分子物理学报), 2025, 42: 022001 (in Chinese) |
| Study on the structural, electronic and optical properties of the Ag-Co clusters based on density functional theory |
| Hits 324 Download times 286 Received:June 11, 2023 Revised:July 02, 2023 |
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| DOI
10.19855/j.1000-0364.2025.022001 |
| Key Words
Ag-Co cluster structure electronic stability optical property |
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| Abstract
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| The structural, electronic and optical properties of the seven-atom Ag-Co clusters were investigated using density functional theory. The results show that the most stable structures of the seven-atom Ag-Co clusters are decahedral structures. When the number of Co atoms is few, Co atoms mainly occupy the axial positions of the decahedron, and Ag atoms mainly occupy the equatorial positions. With the increase of the number of Co atoms, Co atoms gradually replace the Ag atoms in the equatorial positions. When the number of Co atoms increases, the vertical ionization potential, the vertical electron affinity, and the energy gap between energy of highest occupied molecular orbital and energy of lowest unoccupied molecular orbital of Ag-Co cluster show a decreasing trend, respectively, indicating that the electronic stabilities of Ag-Co clusters decrease; the absorption spectra of Ag-Co clusters are red-shifted, the intensity of the absorption peak gradually decreases, and the widths of the absorption spectra shrink. |
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