Comment on 'Electronic Transport,Structure,and Energetics of Endohedral Gd@C_(82)Metallofullerenes'

摘要

A paper there was published in Nano Letters in 2004 entitled Electronic Transport,Structure,and Energetics of Endohedral Gd@C_(82)Metallofullerenes written by L.Senapati et al.,in which the authors present the electronic and structural characterization of metallofullerene Gd@C_(82)by density functional theory.In the above article,the ground-state structure of Gd@C_(82)is found to have the Gd atom situated adjacent to the C-C double bond on the symmetry axis of C_(82)with C_(2v)symmetry.The authors find this structure is in contrast to reported results for other metal atoms(Sc,Y,and La)which are found to be on top of the C_(2v)axis six-membered ring.