Ab initio study of magnetism in palladium clusters supported on (110) surface of tio2 rutile

P. Murugan, Vijay Kumar, Yoshiyuki Kawazoe

Research output: Contribution to journalArticlepeer-review

4 Citations (Scopus)

Abstract

The structural, electronic, and magnetic properties of Pdn (n = 6, 13) clusters supported on (110) surface of TiO2 rutile have been studied using ab initio ultrasoft pseudopotential calculations within generalized gradient approximation. The magnetic moments and atomic structures of these clusters have only small changes when soft landed on the oxide surface. The magnetic moments of Pd13 cluster on TiO2 (110) surface is reduced to 6 μB as compared to 8 μB for free cluster. Our calculations also show that the adsorption energy differences between various orientations of Pd13 cluster on the surface of the slab are small. Therefore, nearly spherical clusters such as Pd13 can roll and have high mobility. The calculated adsorption energies of Pd 6 and Pd13 on the (110) surface of TiO2 slab are approximately 2.2 and 2.4 eV, respectively.

Original languageEnglish
Pages (from-to)2544-2549
Number of pages6
JournalInternational Journal of Modern Physics B
Volume19
Issue number15-17
DOIs
Publication statusPublished - 2005 Jul 10

Keywords

  • Electronic and magnetic properties
  • Palladium clusters
  • TiO (110) surface

ASJC Scopus subject areas

  • Statistical and Nonlinear Physics
  • Condensed Matter Physics

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