科研之友
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摘要
The electronic property and aromaticity of endohedrally doped AuGe10- and AuGe12- clusters are investigated using the density-functional theory (DFT) within the hybrid B3LYP method. The calculated results reveal that the two clusters have high thermodynamic stability reflected by reaction energy. At the same time, it could be hoped that their high stability may arise from the closed-shell spherical aromaticity with eight pi-electrons satisfying the 2(N-n + 1)(2) counting rule with N-pi = 1. A popular nucleus-independent chemical shifts (NICSs) calculation on basis of magnetic shieldings is also performed to confirm the aromaticity of the three-dimensional nanoclusters with largely negative NICS values. In addition, the electronic features and chemical bonding of the two clusters are analyzed with the help of the density of states (DOS) and electron localization ELF), and the majority of Ge-Ge bonds on the cage show more covalent characters.
