Theoretical study of structural, electronic, and magnetic properties ofAunM+clusters (M=Sc, Ti, V, Cr, Mn…

We investigate the element- and size-dependent electron stability of ${\mathrm{Au}}_{n}{M}^{+}$ clusters ($M=\mathrm{Sc}$, Ti, V, Cr, Mn, Fe, Au; $n\ensuremath{\leqslant}9$) by means of first-principles density functional calculations. The interplay between the cluster atomic arrangements and their electronic and magnetic structure is studied for the few lowest energy isomeric states and their dependence on the dopant atom and its environment in the host cluster. Our total energy calculations provide a clear explanation of the abundance peaks observed recently in photofragmentation experiments. The magnetic and geometrical configurations are strongly correlated. The local magnetic moment of the dopant atom shows a pronounced odd-even oscillation with the number of Au atoms, and decreases when the cluster size increases.