Electronic structure, stability and magnetic properties of small M1-4(M = Fe, Co, Ni) clusters encapsulated inside a (BN)(48) cage

Liang WJ; Jia JF; Lv J; Wu HS

Chemical Physics Letters, Vol.622, 57-62, 2015

DOI10.1016/j.cplett.2015.12.020 Export Citation

Electronic structure, stability and magnetic properties of small M1-4(M = Fe, Co, Ni) clusters encapsulated inside a (BN)(48) cage

Liang WJ, Jia JF, Lv J, Wu HS

The geometrical structure and magnetic properties of M1-4(M= Fe, Co and Ni) clusters within a (BN)(48) cage were calculated at the BPW91/LanL2DZ level. The small M1-4 clusters generally prefer an off-centered position near the hexagonal rings in the (BN)(48) cages. The (BN)(48) cages can increase the stability of these small magnetic clusters while protecting the magnetic nature of M and M-2 clusters. (C) 2014 Elsevier B.V. All rights reserved.