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

Dennis Palagin, Matthias Gramzow, Karsten Reuter

Density-functional theory is used to study the geometric and electronic structure of cationic Si16^+ clusters with a Ti, V or Cr dopant atom. Through unbiased global geometry optim…