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• W1968656757 abstract "Using ab initio calculations, we show that the encapsulation of Y, La, and Ac metal $(M)$ atom stabilizes the dodecahedral fullerene anion $M@mathrm{Si}_{20}{}^{ensuremath{-}}$ in the icosahedral symmetry. Similar to ${mathrm{C}}_{60}$, 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 $mathrm{Pa}@{mathrm{Si}}_{20}$, $mathrm{Sm}@{mathrm{Si}}_{20}$, $mathrm{Pu}@{mathrm{Si}}_{20}$, and $mathrm{Tm}@{mathrm{Si}}_{20}$ with $1{ensuremath{mu}}_{mathrm{B}}$, $4{ensuremath{mu}}_{mathrm{B}}$, $4{ensuremath{mu}}_{mathrm{B}}$, and $3{ensuremath{mu}}_{mathrm{B}}$ 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 $7{ensuremath{mu}}_{mathrm{B}}$ is achieved for $mathrm{Gd}@mathrm{Si}_{20}{}^{ensuremath{-}}$ with half-filled $4f$ states. The orbital magnetic moment is also calculated and it is $ensuremath{sim}1{ensuremath{mu}}_{mathrm{B}}$ in most cases. Neutral $M@{mathrm{Si}}_{20}$ ($M=mathrm{Y}$, 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." @default.
• W1968656757 created "2016-06-24" @default.
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• W1968656757 date "2006-09-13" @default.
• W1968656757 modified "2023-09-24" @default.
• W1968656757 title "Charged and magnetic fullerenes of silicon by metal encapsulation: Predictions from<i>ab initio</i>calculations" @default.
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• W1968656757 doi "https://doi.org/10.1103/physrevb.74.125411" @default.
• W1968656757 hasPublicationYear "2006" @default.
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