KAUST DepartmentPhysical Sciences and Engineering (PSE) Division
Materials Science and Engineering Program
Computational Physics and Materials Science (CPMS)
MetadataShow full item record
AbstractNixCu1-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.
PublisherAmerican Chemical Society (ACS)