Adjusting Magnetic Moments of Sc-13 and Y-13 Clusters by Doping Different X Atom (X = Na, Mg, Al, Si, P)

作者：Tian, Fu-Yang; Wang, Yuan-Xu^*

来源：International Journal of Quantum Chemistry, 2010, 110(8): 1573-1582.

DOI：10.1002/qua.22278

• clusters
• magnetic properties
• structure
• first-principles calculations

We have investigated the structural and magnetic properties of the doped XM12 and charged M-13 (X = Na, Mg, Al, Si, P; M = Sc, Y) clusters using the density-functional theory with spin-polarized generalized gradient approximation. It was found that doped atoms can induce significant change of the magnetic moments of Sc-13 and Y-13 clusters. The total magnetic moments of the NaM12, MgM12, AlM12, SiM12, and PM12 clusters are regular 5, 6 (12), 7, 8, and 9 mu(b), respectively (but 19 mu(b), for Sc-13 and Y-13, 12 mu(b) for Y-13(+), 18 mu(b) for Sc-13(+), Sc-13(-), and Y-13(-)). The doped atom substituting the surface atom of the plausible icosahedral configuration is viewed as the ground-state structure of the XM12 (X = Na, P; M = Sc, Y) and MgSc12 clusters. While for XM12 (X = Al, Si; M = Sc, Y) and MgY12 clusters, the doped atom occupying the central position of the icosahedral configuration is viewed as the ground-state structure. The doping and the charging both enhance the stability of the Sc-13 and Y-13 clusters. These findings should have an important impact on the design of the adjustable magnetic moments systems.

• 出版日期2010-7
• 单位河南大学