Abstract

Quantum chemical (U)PBE0 method is used to investigate the endometallofullerenes Gd@C₇₀, Gd@C₈₂, Gd@C₈₄, and Gd@C₉₀ for different spin states. The equilibrium structural parameters, IR spectra, the chemical bond energies, the electron affinity and vertical ionization potentials are calculated. The analysis of the electron and spin populations of the atomic orbitals in gadolinium endocomplexes was carried out. For all considered configurations, the calculations predict the polarizability depression and a high value of the magnetic moment. The endocomplex has the same high value of multi-electron spin as the free gadolinium atom, that characterizes its significant magnetic properties.

Graphical abstract

中文翻译：

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内金属富勒烯的量子化学研究：Gd @ C 70，Gd @ C 82，Gd @ C 84和Gd @ C 90

摘要

量子化学（U）PBE0方法用于研究内旋金属富勒烯Gd @ C ₇₀，Gd @ C ₈₂，Gd @ C ₈₄和Gd @ C ₉₀的不同自旋态。计算平衡结构参数，红外光谱，化学键能，电子亲和力和垂直电离能。进行了endo内复合物中原子轨道的电子和自旋种群的分析。对于所有考虑的配置，计算结果都将预测极化率下降和磁矩的高值。内复合物具有与游离g原子相同的多电子自旋值，这是其显着的磁性的特征。

图形概要