Electronic structure of Lanthanum-carbon clusters

As the attachment of a metal change the molecular and electronic structure of carbon clusters, the electronic properties as ionization potentials (IP) and electron affinities (EA) for small Lanthanum-carbon clusters LaCn with n=1-6 have been investigated theoretically. They were studied by density-functional-theory (DFT) within LDA and considering Gradient corrections (GC) for the exchange-correlation potential (Becke-Perdew). The results for both quantities were obtained in good agreement with the experimental data: odd-even alternating IP's, and no alternations for the EA's. The different charge location in the carbon chains or at the La atom can explain the different trends of both quantities, respectively.