Charged and magnetic fullerenes of silicon by metal encapsulation: Predictions from ab initio calculations

Vijay Kumar, Abhishek Kumar Singh, Yoshiyuki Kawazoe

研究成果: ジャーナルへの寄稿学術論文査読

57 被引用数 (Scopus)

抄録

Using ab initio calculations, we show that the encapsulation of Y, La, and Ac metal (M) atom stabilizes the dodecahedral fullerene anion M@ Si20- in the icosahedral symmetry. Similar to C60, it is the ideal cage of silicon and the largest that can be stabilized by an M atom. Doping of other rare earths is further shown to stabilize magnetic dodecahedral fullerenes Pa@ Si20, Sm@ Si20, Pu@ Si20, and Tm@ Si20 with 1 μB, 4 μB, 4 μB, and 3 μB spin magnetic moments, respectively, in contrast to most previous studies on M -encapsulated Si clusters in which the magnetic moment is completely quenched. The highest spin magnetic moment of 7 μB is achieved for Gd@ Si20- with half-filled 4f states. The orbital magnetic moment is also calculated and it is ∼1 μB in most cases. Neutral M@ Si20 (M=Y, La, Ac, and Gd) behaves like superhalogen and interaction with a noble or alkali metal atom leads to salt like behavior. These findings could pave way for the realization of silicon fullerenes by doping of several elements.

本文言語英語
論文番号125411
ジャーナルPhysical Review B - Condensed Matter and Materials Physics
74
12
DOI
出版ステータス出版済み - 2006

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