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

Vijay Kumar, Yoshiyuki Kawazoe

Research output: Contribution to journalArticlepeer-review

4 Citations (Scopus)

Abstract

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.

Original languageEnglish
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume64
Issue number11
DOIs
Publication statusPublished - 2001 Jan 1

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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