Venkatakrishnan Padmavathy, Kuklin Artem V, Suresh Rahul, Subramaniam Vijayakumar
Department of Medical Physics, Bharathiar University, Coimbatore, India.
Department of Physics and Astronomy, Uppsala University, Uppsala, Sweden.
J Comput Chem. 2024 May 5;45(12):827-833. doi: 10.1002/jcc.27289. Epub 2023 Dec 22.
The Superatom Molecular Orbitals (SAMO) in fullerene derivatives are of great interests which gives a wide basement for many electronic applications. In this work, the Density Functional Theory reveals the SAMO states of endohedrally doped C derivatives with Li, Sc, Mn, Ti, Ca, Fe, and Co atoms in molecular and periodic structures. The choice and position of metal atoms in endohedrally doped C derivatives largely affects the orientation of SAMO energies and wavefunction distributions. Among various derivatives, the Co-substituted C constitutes the lowest SAMO energy. The charge transfer study infers the influence of metal atoms inside the cage on SAMO energies. At higher energies, p-, 2s-, and p- SAMO bands have been overlapped with higher dispersion bands which depict the increased intermolecular interaction in delocalized bands causing a larger dispersion. These results give new insights for future studies on lowering SAMO energy nearly to the fermi level in higher fullerenes.
富勒烯衍生物中的超原子分子轨道（SAMO）备受关注，为众多电子应用提供了广阔基础。在这项工作中，密度泛函理论揭示了在分子和周期性结构中，锂、钪、锰、钛、钙、铁和钴原子对内嵌掺杂碳衍生物的SAMO态的影响。内嵌掺杂碳衍生物中金属原子的选择和位置在很大程度上影响了SAMO能量的取向和波函数分布。在各种衍生物中，钴取代的碳构成了最低的SAMO能量。电荷转移研究推断了笼内金属原子对SAMO能量的影响。在较高能量下，p、2s和p的SAMO能带与更高的色散能带重叠，这表明离域能带中分子间相互作用增加，导致更大的色散。这些结果为未来在更高富勒烯中将SAMO能量降低至接近费米能级的研究提供了新的见解。
