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

Vijay Kumar, Abhishek Kumar Singh, Yoshiyuki Kawazoe

Research output: Contribution to journalArticle

45 Citations (Scopus)

Abstract

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.

Original languageEnglish
Article number125411
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume74
Issue number12
DOIs
Publication statusPublished - 2006 Dec 27

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Fingerprint Dive into the research topics of 'Charged and magnetic fullerenes of silicon by metal encapsulation: Predictions from ab initio calculations'. Together they form a unique fingerprint.

  • Cite this