Magnetic phase transition in 2 nm NixCu1-x (0 ≤ x ≤ 1) clusters

Junais Habeeb Mokkath, Udo Schwingenschlögl

Research output: Contribution to journalArticlepeer-review

5 Scopus citations


NixCu1-x (0 ≤ x ≤ 1) clusters with a diameter of 2 nm (459 atoms) are modeled by a combination of basin hopping global sampling and reoptimization within spin-polarized density functional theory. The favorable structures for different Ni/Cu ratios are obtained by probing the energy landscape of face-centered cubic clusters. A sharp phase transition from nonmagnetic to ferromagnetic behavior is discovered above x = 0.4 and explained in terms of the distribution of the Ni atoms in the clusters. Small Cu magnetic moments are induced by proximity. © 2014 American Chemical Society.
Original languageEnglish (US)
Pages (from-to)8169-8173
Number of pages5
JournalThe Journal of Physical Chemistry C
Issue number15
StatePublished - Apr 2 2014

ASJC Scopus subject areas

  • Surfaces, Coatings and Films
  • General Energy
  • Physical and Theoretical Chemistry
  • Electronic, Optical and Magnetic Materials


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