Abstract
The density functional method for molecules has been employed to study the structural and magnetic properties of Ni N ( N = 2 – 13 ) clusters. The calculated results show that the Jahn–Teller effect plays an important role in determining the ground state of certain geometric structures. Ground states have been assigned for these clusters. For Ni 5 and Ni 7, new ground states have been found. The second derivative of the binding energy with cluster size shows that besides N = 13 , N = 10 is also a magic number. Most importantly, it is found that from N = 6 to 13, the spin moment is 8 μ B in all cases, which verifies the quantum confinement of 4 s electrons in small nickel clusters.
Published Version
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