Abstract
Density functional theory (DFT) for generalized gradient approximation calculations has been applied to study the stability and orbital structures of Ni and Cr-doped nickel clusters varying in the range 2 ≤ n ≤ 13. Moreover, chemisorption of the oxygen atom has also been studied to understand the oxygen reactivity on Ni and Cr-doped nickel clusters. The binding energy per atom gradually increases with the increase of number of atoms for pure nickel and Cr-doped nickel clusters. The icosahedral Ni12Cr cluster is the most stable structure with binding energy of 2.87 eV per atom. This calculation noticed that the chromium atom prefers to exhibit center at the cluster (n ≥ 10) rather than edge. Furthermore, cluster stability has been gradually decreased with the increase of chromium concentration. Icosahedron structures containing more than four chromium atoms are less stable than the Ni13 cluster. Metal atom 3d orbitals have a strong influence on the overall structure stability of these clusters. The interac...
Sign-in/Register to access full text options 
Free) 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
