| Cite this article as: Yang Wen-Hui,Xiang Yue,Chen Xuan,Duan Hai-Ming. Geometric and electronic structures of Mon(n=2-13) and MonC(n=1-12) clusters [J]. J. At. Mol. Phys.(原子与分子物理学报), 2024, 41: 062002 (in Chinese) |
| Geometric and electronic structures of Mon(n=2-13) and MonC(n=1-12) clusters |
| Hits 132 Download times 42 Received:March 02, 2023 Revised:March 17, 2023 |
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| Key Words
Density functional theory Mon cluster MonC cluster Ground state structure Electronic property |
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| Abstract
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| Combined with the genetic algorithm and CALYPSO software, the geometrical and electronic structures of the ground states of Mon (n=2-13) and MonC (n=1-12) clusters were studied in detail by density functional theory. The average bond length, average binding energy, second-order difference energy, splitting energy and HOMO-LUMO energy gap of the ground state structure were calculated to investigate the stability of the ground state structure with respect to the total atomic number. The calculated results showed that the stability of the ground-state structures of Mon clusters could be improved by doping with individual C atoms. The second-order differential energy and splitting energy of the clusters were combined to show that the stability of Mon clusters is higher at n=6 and 9, and that of MonC clusters is higher at n=4, 7 and 10. |
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