科研之友
微信
新浪微博
Facebook
分享链接
摘要
NixCu1-x (0 %26lt;= x %26lt;= 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.
- 出版日期2014-4-17
