Chuan-Yun XIAO, Kai-Ming DENG
理论物理通讯. 1996, 26(3): 263-272.
The electronic structure and stability of dodecahedral Ti8C12 and V8C12 clusters are studied and compared with each other by using the discrete-variational local-density functional method. The results show that there exists a nearly-rigid-band-shift rela tion between the electronic structures for the two clusters and that the corresponding bands for them have similar bonding character. Therefore, both clusters can be stable for similar reasons. The results also indicate that there exist two types of charge transfers for both clusters, in which the electrons are found to accumulate to the Ti3d (V3d) and C2p orbitals so that the p-d bonding between the C and Ti (V) atoms is strengthened. Based on the above results, the influence of the charge on the electronic structure and stability of both dusters is examined. FinaUy, the ground-state electronic configurations are obtained for both clusters in the neutral, cationic and anionic charge states. The ground states for the cationic Ti8C12 and VeCn clusters are found to be nondegenerate. The dodecahedral structures for these two clusters are thus remarkably stable. The rest clusters, i.e., neutral and anionic Ti8C12 and V8C12 clusters, have degenerate ground state, and therefore, their structures are expected to undergo Jahn-TeUer distortion further.