Geometric structures and magnetic analysis of manganese clusters Mn-5 and Mn-6
- 化学化工－已发表论文 
Equilibrium geometries and electronic properties of transition metal clusters (Mn-5, Mn-6) have been investigated by means of the relativistic density functional approach. Present results show that these clusters exhibit rich structural varieties on the potential energy surfaces, while the spin polarization at each site and the corresponding magnetic moments are highly sensitive to structures. For Mn-5 cluster, the most stable structure is trigonal bipyramid with spin magnetism of 3 mu(B), and Mn-6 cluster has the most stable structure of ferromagnetic octahedron with spin magnetic moment of 16 mu(B). The more stable isomers of Mn-5 and Mn-6 correspond to different orientations of the atomic spins resulting from the interatomic exchange coupling.