Hund's rule in metal clusters: Prediction of high magnetic moment state of Al12Cu from first-principles calculations

Vijay Kumar, Yoshiyuki Kawazoe

Research output: Contribution to journalArticlepeer-review

30 Citations (Scopus)


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 Al12Cu cluster in accordance with the Hund's rule of maximum spin at half-filling. It has perfect icosahedral symmetry and a magnetic moment of 3μB, 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
Article number115405
Pages (from-to)1154051-1154055
Number of pages5
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number11
Publication statusPublished - 2001 Sep 15

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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