First principles calculations on Ni impurities in Cu clusters

Abstract Structural and magnetic properties of small NiCu N - 1 clusters are determined in the framework of Kohn–Sham density-functional theory (DFT). Besides some changes in bond length, the calculated structures for N ⩽ 5 atoms are similar to those of pure Cu N . For the optimal NiCu N - 1 geometry the Ni ion occupies the most-coordinated atomic position and the ground-state corresponds to a minimum-spin configuration ( S z = 0 or 1 2 ). Interesting correlations between cluster structure and magnetism are revealed by varying the total spin. The possible consequences of electron correlations and finite-temperature effects are briefly discussed.