Enhanced Stability by Three-Dimensional Aromaticity of Endohedrally Doped Clusters X10M0/鈥?/sup> with X = Ge, Sn, Pb and M = Cu, Ag, Au

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• 作者：Truong Ba Tai ; Minh Tho Nguyen
• 刊名：Journal of Physical Chemistry A
• 出版年：2011
• 出版时间：September 8, 2011
• 年：2011
• 卷：115
• 期：35
• 页码：9993-9999
• 全文大小：988K
• 年卷期：v.115,no.35(September 8, 2011)
• ISSN：1520-5215

文摘

The group 14 clusters encapsulated by coinage metals in neutral and anionic states X₁₀M^{0/鈥?/sup> (X = Ge, Sn, Pb and M = Cu, Ag, Au) are investigated using quantum chemical calculations with the DFT/B3LYP functional and coupled-cluster CCSD(T) theory. Addition of transition metals into the empty cages forms high symmetry endohedral structures, except for Ge₁₀Ag0/鈥?/sup>. In agreement with experiments available for X₁₀Cu, the D_4d global minima of the anions are calculated to be magic clusters with large frontier orbital gaps, high vertical and adiabatic detachment energies, and large embedding energies and binding energies as compared to those of the empty cages X₁₀2鈥?/sup>. The enhanced stability of these magic clusters can be rationalized by the three-dimensional aromaticity.}