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The equilibrium geometric structures, relative stabilities, electronic stabilities, and electronic and magnetic properties of the AunC and Aun+1 (n=1–9) clusters are systematically investigated using density functional theory (DFT) with hyper-generalized gradient approximation (GGA). The optimized geometries show that one Au atom added to the Aun−1C cluster is the dominant growth pattern for the Au...
The geometries of gold clusters doped with two phosphorus atoms, AunP2- (n=1–8), were investigated using density functional theory (DFT) methods. Various two-dimensional (2D) and three-dimensional (3D) structures of the doped clusters were studied. The results indicate that the structures of dual-phosphorus-doped gold clusters exhibit large differences from those of pure gold clusters with small cluster...
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