Physics Commons^™

Structure Of Siau(16): Can A Silicon Atom Be Stabilized In A Gold Cage?, Qiang Sun, Qian Wang, Gang Chen, Puru Jena

Physics Publications

Nanostructures of Au and Si as well as Au–Si hybrid structures are topics of great current interest from both scientific and technological points of view. Recent discovery of Au clusters having fullerenelike geometries and the possibility of endohedral complexes with Si atoms inside the Au cage opens new possibilities for designing Au–Si nanostructures. Using ab initio simulated annealing method we have examined the stability of Si–Au16 endohedral complex. Contrary to what we believed, we find that the endohedral configuration is metastable and the structure where Si atom binds to the exterior surface of the Au16 cage is the lowest energy …