Hund’s rule in metal clusters: Prediction of high magnetic moment state of (formula presented) from first-principles calculations

Vijay Kumar, Yoshiyuki Kawazoe

研究成果: Article査読

7 被引用数 (Scopus)

抄録

Using ab initio pseudopotential plane wave method and generalized gradient approximation for the exchange and correlation energy, we report the finding of high spin ground state of (formula presented) cluster in accordance with the Hund’s rule of maximum spin at half-filling. It has perfect icosahedral symmetry and a magnetic moment of (formula presented) forming an open shell superatom. Further studies of its interaction with an Al atom have led to an electronically closed shell magic cluster with 1.68 eV highest occupied–lowest unoccupied molecular orbital (HOMO-LUMO) gap such that the added Al atom is incorporated within the cage around the Cu atom.

本文言語English
ジャーナルPhysical Review B - Condensed Matter and Materials Physics
64
11
DOI
出版ステータスPublished - 2001 1月 1

ASJC Scopus subject areas

  • 電子材料、光学材料、および磁性材料
  • 凝縮系物理学

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