Molecular orbital interpretation of magic clusters with non-magic numbers.
Why are they magical? Mixed-metal clusters have very different electronic properties from simple metal clusters. The large MO splitting and reordering of Al clusters by Cs doping render the jellium description invalid and are responsible for the magic nature of the highly symmetric Al(12)Cs(-) and Al(11)Cs(2) (-) clusters (see picture).
Kim
Hyemi
H
Computational Chemistry Laboratory, Corporate R&D, LG Chem, Ltd. Research Park, Daejeon, Republic of Korea.
Jung
Jaehoon
J
Han
Young-Kyu
YK