科研之友
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摘要
Recent theoretical prediction and experimental confirmation of cage configurations for Au clusters have stimulated considerable interest in finding novel gold clusters exhibiting high stability. We use a dual relationship between gold antifullerene cages with all triangular faces and carbon fullerenes with all degree 3 vertices to construct a large number of Au-50 antifullerene cages by omnicapping and dualization procedures. Among these cages we find a new D-6d cage as the lowest-energy configuration of Au-50. The unusual stability of this new Au-50 cage is associated with spherical aromaticity and sp-d hybridization.
- 出版日期2007-1-25
- 单位大连理工大学; 淮阴工学院
