## Abstract

Ab initio electronic-structure calculations based on pseudopotential plane-wave method and generalized gradient approximation for the exchange-correlation energy are performed on Si
_{n}
M (n = 14-17 and M = Cr, Mo, and W) clusters. We find an M-encapsulated silicon cage M @ Si
_{15}
derived from a cubic structure to be the optimally close packed for these elements. There are competing growth modes so that a fullerenelike capped cage of Si
_{16}
M has the lowest energy leading to their simultaneous magic behavior in agreement with experiments. The binding energy, the highest occupied-lowest unoccupied molecular orbital gap and the embedding energy of M are large, giving rise to their strong stability and complete quenching of the magnetic moment of M. Similar cubic M @ Si
_{15}
structures are predicted for M = Ti, Hf, Zr, Ru, and Os.

Original language | English |
---|---|

Article number | 073404 |

Pages (from-to) | 734041-734044 |

Number of pages | 4 |

Journal | Physical Review B - Condensed Matter and Materials Physics |

Volume | 65 |

Issue number | 7 |

Publication status | Published - 2002 Feb 15 |

## ASJC Scopus subject areas

- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics