Geometrical and electronic structures of AumAgn (2⩽m+n⩽8)

摘要: The structural and electronic properties of AumAgn binary clusters (2⩽m+n⩽8) have been investigated by density functional theory with relativistic effective core potentials. results indicate that Au atoms tend to occupy the surface (n⩾2 m⩾2). As a result, segregation small or big bimetallic can be explained according atomic mass. binding energies most stable increase increasing m+n. vertical ionization potentials show odd-even oscillations changing possible dissociation channels considered are also discussed.