The results of SCF CNDO-CO calculation on polymeric [(η5,μ-2,3-dihydro-1 , 3-di-borolyl)M](M= Cr, Mn, Fe, Co, Ni) indicate that polydecker sandwich compounds with odd valence electrons in each stacking unit (C3B2H5)...The results of SCF CNDO-CO calculation on polymeric [(η5,μ-2,3-dihydro-1 , 3-di-borolyl)M](M= Cr, Mn, Fe, Co, Ni) indicate that polydecker sandwich compounds with odd valence electrons in each stacking unit (C3B2H5)M have Peierls distorted structures, while those with even valence electrons are favorable to the formation of regular structures. The Band structures show that both LU and HO bands are d-bands for all of the polydecker sandwich compounds studied.展开更多
基金Supported by the National Natural Science Foundation of China the Young Teacher's Foundation of the State Education Commission of China
文摘The results of SCF CNDO-CO calculation on polymeric [(η5,μ-2,3-dihydro-1 , 3-di-borolyl)M](M= Cr, Mn, Fe, Co, Ni) indicate that polydecker sandwich compounds with odd valence electrons in each stacking unit (C3B2H5)M have Peierls distorted structures, while those with even valence electrons are favorable to the formation of regular structures. The Band structures show that both LU and HO bands are d-bands for all of the polydecker sandwich compounds studied.
