Structure, stability, and electronic property of carbon-doped gold clusters AunC−(n= 1–10): A density functional theory study
The equilibrium geometric structures, relative stabilities, and electronic properties of Au n C−
and Au n+ 1−(n= 1–10) clusters are systematically investigated using density functional
theory with hyper-generalized gradient approximation. The optimized geometries show that
one Au atom capped on Au n− 1 C− clusters is a dominant growth pattern for Au n C−
clusters. In contrast to Au n+ 1− clusters, Au n C− clusters are most stable in a quasi-planar
or three-dimensional structure because C doping induces the local non-planarity while the …
and Au n+ 1−(n= 1–10) clusters are systematically investigated using density functional
theory with hyper-generalized gradient approximation. The optimized geometries show that
one Au atom capped on Au n− 1 C− clusters is a dominant growth pattern for Au n C−
clusters. In contrast to Au n+ 1− clusters, Au n C− clusters are most stable in a quasi-planar
or three-dimensional structure because C doping induces the local non-planarity while the …
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