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Density-functional theory is used to study the geometric and electronicstructure of cationic Si16^+ clusters with a Ti, V or Cr dopant atom. Throughunbiased global geometry optimization based on the basin-hopping approach weconfirm that a Frank- Kasper polyhedron with the metal atom at the centerrepresents the ground-state isomer for all three systems. The endohedral cagegeometry is thus stabilized even though only VSi16^+ achieves electronic shellclosure within the prevalent spherical potential model. Our analysis of theelectronic structure traces this diminished role of shell closure for thestabilization back to the adaptive capability of the metal- Si bonding, whichis more the result of a complex hybridization than the orginally proposed mereformal charge transfer. The resulting flexibility of the metal-Si bond can helpto stabilize also "non-magic" cage-dopant combinations, which suggests that awider range of materials may eventually be cast into this useful geometry forcluster-assembled materials.

On the stability of "non-magic" endohedrally doped Si clusters: A first-principles sampling study of MSi16^+ (M =Ti,V,Cr)