A Theoretical Investigation of the Interaction between H,Li,Na,K,and Fullerenes

摘要

We studied the interaction between H,Li,Na,and K with one and two C_60 molecules using unrestricted Hartree-Fock(UHF)methods.We investigated the effects of distances between the doping atoms and the C_60 clusters,total charges,interaction energies,stabilities,HOMO-LUMO energy differences,charge distribution,and potential energy surfaces.The effect of each doping atom was analyzed and potential technological applications discussed.