Citation: Zhi Jian WU, Qing Bo MENG, Si Yuan ZHANG. Theoretical Investigation of Small Lathanum Carbide Clusters[J]. Chinese Chemical Letters, ;1997, 8(10): 919-922. shu

Theoretical Investigation of Small Lathanum Carbide Clusters

Changchun Institute of Applied Chemistry Chinese Academy of Sciences, Changchun 130022

Received Date: 8 May 1997

Fund Project: The authors wish to thank the financial aid by Chinese Academy of Sciences.

LaC₂⁺,LaC₂²⁺,LaC₃ and LaC₃^- clusters have been studied using B3LYP density functional method.Four isomers with C_2V,C_S,C_∞V and D_∞h symmetry were presented for LaC₂⁺ and LaC₂²⁺.Meanwhile,two spin states,namely,singlet and triplet for LaC₂⁺,doublet and quartet for LaC₂²⁺,were considered.The results indicated that ring isomers with C_2V and C_S symmetry are the most stable for LaC₂⁺ at both spin states and for LaC₂²⁺ at quartet state.Whereas for LaC₂²⁺ at doublet state,linear isomer with C_∞V symmetry is energetically favored.For LaC₃ and LaC₃^- clusters,three isomers have been presented for each cluster,that is,two ring isomers with C_2V symmetry (in one of them,La forms two single bonds with two carbons,and in another,La forms a double bond with carbon),and one linear isomer with C_∞V symmetry.The results revealed that the ring isomer in which La forms two single bonds with carbons is the lowest in energy.
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