A. Krol, C.J. Sher, et al.
Surface Science
We discuss the results of ab initio calculations of metallofullerenes carried out within density-functional-theory schemes. The systems considered in detail are endohedral and exohedral complexes of lanthanum and lithium with C60, and La@C82. Structural, electronic, and vibrational properties are determined and compared with experiment whenever possible. In the C60 case, clear characteristic and measurable features are found that distinguish between exoand endo-complexes. Also in C82, fingerprints of the presence of the guest atom, its position, and charge state are identified in measurable spectra, as well as of the structure of the cage. © Springer-Verlag 1998.
A. Krol, C.J. Sher, et al.
Surface Science
Kafai Lai, Alan E. Rosenbluth, et al.
SPIE Advanced Lithography 2007
Lawrence Suchow, Norman R. Stemple
JES
Hiroshi Ito, Reinhold Schwalm
JES