科研之友
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摘要
We select a couple of density functional formalisms suitable for the computation of the highest spin clusters composed of a small number of heavy alkali-metal atoms such as Rb and Cs. Using B3P86 and PW91PW91 density functional methods with Lanl2dz basis set, we analyze the geometry, the binding energy, and the bond length of Rb-n and Cs-n with n = 2-14 in the highest spin state. The exchange energy of the highest spin clusters increases the binding energy with the number of the constituent atoms.
- 出版日期2013-11-15
