Abstract
The geometries, electronic and magnetic properties of C n Bi ( n = 1 – 20 ) clusters have been systematically investigated using the density functional theory. We find the C n Bi ( n = 1 – 12 ) clusters, except for C 10Bi, are predicted to be linear structures, while the C n Bi ( n = 10 , 13–19) clusters prefer to form planar ring structures. For C 20Bi, the graphitic sheets are more stable than any of the other isomers. The invariable magnetic moment ( 1 μ B ) of C n Bi clusters mainly is located on Bi atom. The 6 p electrons in Bi atom play a dominant role in the determination of the magnetism of the Bi atom in C n Bi clusters.
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