Density-functional calculations of the geometries, electronic structures, and magnetic moments of CnBi (n=1-20) clusters

The geometries, electronic and magnetic properties of CnBi (n=1-20) clusters have been systematically investigated using the density functional theory. We find the CnBi (n=1-12) clusters, except for C10Bi, are predicted to be linear structures, while the CnBi (n=10, 13-19) clusters prefer to form planar ring structures. For C20Bi, the graphitic sheets are more stable than any of the other isomers. The invariable magnetic moment (1μB) of CnBi clusters mainly is located on Bi atom. The 6p electrons in Bi atom play a dominant role in the determination of the magnetism of the Bi atom in CnBi clusters. -- Highlights: → The lowest-energy structures of CnBi (n=1-20) clusters are obtained using the density functional calculation. → The CnBi clusters are the magic clusters at n=2x (x=1, 2, 3, 4, 5) for n≤10, whereas magic clusters appear at n=4x+2 (x=2, 3, 4) for n≥10. → The total magnetic moment of the CnBi (n=1-20) cluster is invariably 1μB, and it is mainly located on the Bi site. → The origin of the moments for the Bi atom is the unpaired electrons of the 6p state.