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Vibrational spectra of La@C60 and Ce@C60 endohedral fullerenes: Influence of spin state multiplicity
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy ( IF 4.4 ) Pub Date : 2021-02-19 , DOI: 10.1016/j.saa.2021.119593
S. Civiš , A.V. Krisilov , M. Ferus , I.V. Nechaev , P. Kubelík , V.E. Chernov , B.A. Zon

Endohedral fullerenes with paramagnetic encapsulated atoms are new magnetic materials of interest for numerous applications from medicine to quantum computers. An important phenomenon with endohedral fullerenes is the appearance of new vibrational frequencies not associated with empty fullerenes. The vibrational spectra of the lanthanide endohedral fullerenes La@C60 and Ce@C60 in various spin states are calculated using the density functional method. Most of the spectral lines lie in the 300–1600 cm-1 range, and their intensities change dramatically depending on the molecule’s symmetry and spin state, which are determined by the encapsulated lanthanide atom. The average frequency shift of the carbon cage vibrations caused by spin transition is only 5 cm-1. The calculated frequencies of the coupled “metal–carbon cage” vibrations of the lanthanide endohedral fullerenes La@C60 and Ce@C60 in various spin states lie in the 10–170 cm-1 range. The computational results for both the frequencies and intensities of the metal–cage modes depend considerably on the spin state. The changes in these vibrational modes are due to the changes in the molecular symmetry and the metal–carbon bond lengths. Such dependence can be used as a basis for controlling the spin state of metallofullerenes by measuring the vibration frequencies in the far-infrared zone, which could be important for nanoelectronics and quantum informatics.



中文翻译:

La @ C60和Ce @ C60内面富勒烯的振动光谱:自旋态多重性的影响

具有顺磁性封装原子的内面体富勒烯是从医学到量子计算机的众多应用中令人关注的新型磁性材料。内面富勒烯的一个重要现象是出现了与空富勒烯无关的新的振动频率。使用密度泛函方法计算了镧系内衬富勒烯La @ C 60和Ce @ C 60在各种自旋状态下的振动光谱。大多数光谱线位于300–1600厘米--1个 分子的对称性和自旋状态取决于封端的镧系元素原子,其强度会发生很大变化。自旋跃迁引起的碳笼振动的平均频移仅为5厘米--1个。镧系内层富勒烯La @ C 60和Ce @ C 60在各种自旋状态下耦合的“金属-碳笼”耦合振动的计算频率在10-170之间厘米--1个 范围。金属笼型模式的频率和强度的计算结果在很大程度上取决于自旋状态。这些振动模式的变化归因于分子对称性和金属碳键长度的变化。这种依赖性可以用作通过测量远红外区域的振动频率来控制金属富勒烯自旋状态的基础,这对于纳米电子学和量子信息学而言可能是重要的。

更新日期:2021-03-12
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