科研之友
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摘要
The geometries, stabilities and electronic properties of Cr (n) and Cr (n) B (n=2-9) clusters have been systematically investigated by density functional theory. The results suggest that the lowest energy structures for Cr (n) B clusters can be obtained by substituting one Cr atom in Cr (n+1) clusters with B atom. The geometries of Cr (n) B clusters are similar to that of Cr (n+1) clusters except for local structural distortion. The second-order difference and fragmentation energy show Cr(4), Cr(6), Cr(8), Cr(3)B, Cr(5)B and Cr(8)B cluster are the most stable among these studied clusters. The impurity B increases the stabilities of chromium cluster. When B is doped on the Cr (n) clusters, cluster geometry does dominate positive role in enhancing their stability. The doped B atom does not change the coupling way of the Cr site in Crn clusters, but breaks the symmetry and the Cr atoms are no longer equivalent. The doped B atom increases the total magnetic moments of Cr (n) in most cases.
