Density functional theory study of mixed transition-metal clusters Nb2Rh2
- 化学化工－已发表论文 
The mixed transition-metal clusters NbmRhn(m, n <= 2) have been calculated using density functional theory and the structures, stabilities and bond formation discussed. The results show that the bond Nb-Nb is stronger than that of Nb-Rh, and the weakest bond is Rh-Rh. The straight line and fold line structures of Nb2Rh2 have the weak-strong alternately bonds and all the structures are stable under low spin multiplicity.