内侧富勒伦Sm@C- 80 =/SUB:电子结构,光学特性

А. И. Мурзашев, М. Ю. Кокурин, Д.А. Пахмутов, С.К. Паймеров
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引用次数: 0

摘要

考虑节点内强库仑相互作用(10 eV),计算了内嵌金属富勒烯Sm@C80的能谱。根据理论能谱,得到了该化合物的光吸收光谱。将嵌入Sm原子在不同电荷转移值下得到的光吸收光谱理论曲线与实验曲线进行比较,并得到相应的实验曲线,无法确定电荷转移值。但尽管如此,实验曲线与理论曲线的定性吻合表明我们提出的模型对于研究内嵌富勒烯的电子结构是适当的
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Эндоэдральный фуллерен Sm@C-=SUB=-80-=/SUB=-: электронное строение, оптические свойства
Taking into account the strong intra-node Coulomb interaction (10 eV), the energy spectrum of endohedral metallofullerene Sm@C80 is calculated. Based on the theoretical energy spectrum, the optical absorption spectrum of this compound is obtained. Comparison of the theoretical curves of the optical absorption spectrum obtained at different values of charge transfer from the embedded Sm atom with the experimental one with the corresponding experimental curve did not allow to establish the value of charge transfer. But despite this, the qualitative coincidence of the experimental curve with the theoretical ones indicates the adequacy of our model proposed for studying the electronic structure of endohedral fullerenes
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