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首页> 外文期刊>Physica status solidi, B. Basic research >Molecular and electronic structures of endohedral fullerenes, Sc_2C_2@C_(3v)–C_(82) and Sc_2@C_(3v)–C_(82): Benchmark for SCC-DFTB and proposal of new inner cluster structures
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Molecular and electronic structures of endohedral fullerenes, Sc_2C_2@C_(3v)–C_(82) and Sc_2@C_(3v)–C_(82): Benchmark for SCC-DFTB and proposal of new inner cluster structures

机译：内膜富勒烯，Sc_2C_2 @ C_（3v）–C_（82）和Sc_2 @ C_（3v）–C_（82）的分子和电子结构：SCC-DFTB的基准和新的内部簇结构的建议

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The molecular and electronic structures of Sc_2C_2@C_(3v)–C_(82) and Sc_2@C_(3v)–C_(82) were investigated by means of conventional density functional theory (DFT) and the self-consistent-charge density-functional tight-binding (SCC-DFTB, short: “DFTB”) method. In the DFT calculations, three functionals were adopted: BP86, B3LYP, and PBE. We find that it is necessary to employ tight geometry convergence criteria, which will lead to a reduction of the number of unique isomers. Generally, the DFTB method shows good agreement on relative energies, inner cluster binding energies (BE), and geometries with those predicted by the DFT calculations. In optimized structures, we found that some fullerene cages contain a more linear Sc–CC–Sc inner cluster that are more stable than those containing the butterfly-shaped cluster that was reported before. Wefound thatDFTBoverestimates Sc–Sc binding in the case of Sc_2@C_(82) isomers, which became also evident in a comparison of molecular orbital (MO) correlation diagrams between PBE and DFTB methods. It is concluded that DFTB with the present parameters can be reliably employed for fullerene systems consisting of C and Sc atoms without direct Sc–Sc bonding.
机译：利用常规密度泛函理论（DFT）和自洽电荷密度法研究了Sc_2C_2 @ C_（3v）–C_（82）和Sc_2 @ C_（3v）–C_（82）的分子和电子结构。功能紧密绑定（SCC-DFTB，简称：“ DFTB”）方法。在DFT计算中，采用了三个功能：BP86，B3LYP和PBE。我们发现有必要采用严格的几何收敛准则，这将导致独特异构体数量的减少。通常，DFTB方法与DFT计算所预测的相对能量，内部簇结合能（BE）和几何形状显示出良好的一致性。在优化的结构中，我们发现一些富勒烯笼包含更线性的Sc–CC–Sc内部簇，比之前报道的包含蝴蝶形簇的笼更稳定。我们发现在Sc_2 @ C_（82）异构体的情况下，DFTB高估了Sc–Sc的结合，这在比较PBE和DFTB方法的分子轨道（MO）相关图时也很明显。结论是，具有当前参数的DFTB可以可靠地用于由C和Sc原子组成的富勒烯体系，而无需直接Sc-Sc键。

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