文章基本信息

标题：Defect Induced Electronic Structure of Uranofullerene
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作者：Xing Dai ; Cheng Cheng ; Wei Zhang 等
期刊名称：Scientific Reports
电子版ISSN：2045-2322
出版年度：2013
卷号：3
期号：1
DOI：10.1038/srep01341
语种：English
出版社：Springer Nature
摘要：The interaction between the inner atoms/cluster and the outer fullerene cage is the source of various novel properties of endohedral metallofullerenes. Herein, we introduce an adatom-type spin polarization defect on the surface of a typical endohedral stable U₂@C₆₀ to predict the associated structure and electronic properties of U₂@C₆₁ based on the density functional theory method. We found that defect induces obvious changes in the electronic structure of this metallofullerene. More interestingly, the ground state of U₂@C₆₁ is nonet spin in contrast to the septet of U₂@C₆₀. Electronic structure analysis shows that the inner U atoms and the C ad-atom on the surface of the cage contribute together to this spin state, which is brought about by a ferromagnetic coupling between the spin of the unpaired electrons of the U atoms and the C ad-atom. This discovery may provide a possible approach to adapt the electronic structure properties of endohedral metallofullerenes.