First-principles study of electronic and magnetic properties of Co(n)Mn(m) and Co(n)V(m) (m + n < or = 6) clusters.
The electronic and magnetic properties of small Co(n)Mn(m) and Co(n)V(m) (m + n < or = 6) clusters are systematically studied using density functional theory. The results show that Co and V atoms prefer to aggregate in Co-Mn and Co-V clusters, respectively. Significant magnetic moment enhancement in Co-Mn clusters with Mn doping and reduction in Co-V clusters with V doping are found, consistent with experiment results for larger clusters [Phys. Rev. Lett. 2007, 98, 113401]. The results are discussed by analyzing the magnetic coupling type and local magnetic moment on each atoms. Density of states and vertical ionization potentials are calculated and show cluster size dependent behavior.
Wu
Pan
P
Hefei National Laboratory for Physical Sciences at Microscale, University of Science and Technology of China, Hefei, Anhui 230026, People's Republic of China.
Yuan
Lan-Feng
LF
Yang
Jinlong
J