Abstract
A stable hollow cage containing 30 gold atoms and 12 silicon atoms, Au30Si12, has been studied using density functional theory and compared with the icosahedral Au42. The results show that the Au42 cage is an icosahedron structure which is composed of 20 trigonal-planar faces, and it has 12 vertexes. The Au30Si12 is pentakis icosidodechedron structure constructed by 80 triangular faces and it has 42 vertexes. This Au30Si12 molecular cluster also is Ih point group symmetry. The doped Si atoms make the Au30Si12 clusters more compact and enhance the stability of gold fullerence. The p-d hybridizations between Si and Au atoms play a significant role in forming the cagelike structure. The HOMO-LUMO gap is only 0.18eV, suggesting its chemical activities. Therefore, the hollow space within Au30Si12 can be used to accommodate foreign atoms and emphasizes the benefit of studying endohedral fullerenes and may have potential applications in semiconductor and microelectronic industry.
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