Doped golden fullerene cages
Doped golden fullerene cages
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DOI：
10.1039/c5cp01061f
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发表时间：
2015-01-01
影响因子：
3.3
通讯作者：
Ferrando, Riccardo
中科院分区：
文献类型：
--
作者：
Baletto, Francesca;Ferrando, Riccardo
第一性原理研究了32原子金笼的掺杂效应。结果表明，Ag和Cu掺杂影响二十面体富勒烯Au-32笼的几何稳定性，其中Ag掺杂导致一个新的，低对称性，和扁长的主题，而Cu掺杂导致一个肿块，不完整的十面体形状。最重要的是，HOMO-LUMO间隙强烈依赖于集群的几何形状，而其依赖于集群的化学组成似乎是较弱的。
A first-principles investigation of the effect of the doping of golden cages of 32 atoms is proposed. It is shown that Ag and Cu doping affects the geometrical stability of the icosahedral fullerene Au-32 cage, where Ag-doping leads to a new, low symmetric, and prolate motif while Cu-doping leads to a lump, incomplete decahedral shape. Most significantly, the HOMO-LUMO gap depends strongly on the cluster geometry while its dependence on the cluster chemical composition seems to be weaker.