Kim Hyemi, Jung Jaehoon, Han Young-Kyu
Computational Chemistry Laboratory, Corporate R&D, LG Chem, Ltd. Research Park, Daejeon, Republic of Korea.
Chemphyschem. 2009 Feb 2;10(2):341-3. doi: 10.1002/cphc.200800549.
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).
它们为何具有神奇特性？混合金属团簇具有与简单金属团簇截然不同的电子特性。通过铯掺杂对铝团簇进行的大的分子轨道分裂和重新排序，使得电子气模型描述失效，并且是高度对称的Al(12)Cs(-)和Al(11)Cs(2)(-)团簇具有神奇特性的原因（见图）。
