A relativistic density functional study of Sin (n=7-13) clusters with rare earth ytterbium impurity

Geometries, relative stabilities, HOMO-LUMO gaps, and growth-pattern of YbSin (n = 7-13) clusters have been systematically studied. The calculated results show that Yb atom always prefers capping on the surface site of the silicon frame and no cagelike geometries are found up to n = 13, and that the most stable YbSin (n = 7-13) clusters keep basically the analogous frameworks as the low-lying Sin+1 clusters. The relative stabilities of YbSin (n = 7-13) clusters are studied, YbSin (n = 8, 10, and 13) clusters have stronger relative stabilities in comparison with the corresponding neighbors. Furthermore, the charges in the most stable YbSin (n = 7-13) clusters are transferred from Yb atom to silicon frame. Interestingly, the inserted Yb raises the chemical activities, increases the metallic in character of YbSin clusters. In addition, the most stable charged YbSin (n = 8-10, 13) geometries are deformed their neutral geometries. (C) 2010 Elsevier B. V. All rights reserved.