Magic behavior of Si 15 M and Si 16 M (M = Cr, Mo, and W) clusters

Vijay Kumar, Yoshiyuki Kawazoe

Research output: Contribution to journalArticlepeer-review

150 Citations (Scopus)

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 languageEnglish
Article number073404
Pages (from-to)734041-734044
Number of pages4
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume65
Issue number7
Publication statusPublished - 2002 Feb 15

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Fingerprint

Dive into the research topics of 'Magic behavior of Si <sub>15</sub> M and Si <sub>16</sub> M (M = Cr, Mo, and W) clusters'. Together they form a unique fingerprint.

Cite this