High stability of the goldalloy fullerenes: A density functional theory investigation of M12@Au20 (M=Na, Al, Ag, Sc, Y, La, Lu, and Au) clusters

摘要

Discovering highly stable metal fullerenes such as the celebrated C60 is interesting in cluster science as they have potential applications as building blocks in new nanostructures.We here investigated the structural and electronic properties of the fullerenes M12@Au2o(M=Na,Al,Ag,Sc,Y,La,Lu,and Au),using a first-principles investigation with the density functional theory.It is found that these compound clusters possess a similar cage structure to the icosahedral Au32 fullerene.La12@Au20 is found to be particularly stable among these clusters.The binding energy of Lat2@Au20 is 3.43 eV per atom,1.05 eV larger than that in Au32.The highest occupied molecular orbital-lowest unoccupied molecular orbital(HOMO-LUMO)gap of La12@Au20 is only 0.31 eV,suggesting that it should be relatively chemically reactive.