Study on structures and properties of alkali metals doped B180/- clusters
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Abstract:
Boron-based nanomaterials have attracted significant attention in cluster science due to their unique molecular structures and chemical bonding. In this study, we systematically investigated the structures and properties of M2 (M=Li, Na, K) doped B0/ ?18 clusters at the PBE0/6-311+G(d) level using the CALYPSO structure prediction program combined with density functional theory. Structure predictions found that all doped systems exhibit tubular configurations. Except for Li2B18, which has C1 point group symmetry, the global minimum structures of the other clusters adopt a D9d point group symmetry tubular shape, with the two M atoms localized along the axis of the tubular structure. Stability analyses indicated that K2B18 and Li2B?18clusters exhibit relatively strong stability in the neutral and anionic series, respectively. Charge transfer analysis revealed that electrons are transferred from the M atoms to the base boron fragment. Magnetic properties analysis indicated that the total magnetic moment is zero for the closed-shell structures of Li2B18, Na2B18 and K2B18 clusters. However, the open-shell structures of Li2B?18, Na2B?18 and K2B?18 clusters exhibit magnetic moments of 1 μB. Dipole moment and polarizability analyses showed that both the dipole moment and the first hyperpolarizability are zero for the highly symmetrical structures. Additionally, simulated photoelectron spectra, IR spectra and Raman spectra, generated using Multiwfn software, provide a theoretical basis for further experiments. At last, the relationships between thermodynamic parameters (Cv and S) and temperature were discussed.
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Supported by National Natural Science Foundation of China (11904328, and 12104416), the Key Scientific Research Project Plan of Henan Provincial Higher Education Institutions (21A460023), and the Undergraduate Teaching Reform Research Project of Zhengzhou Normal University (JXGG-20773).
