Theoretical study of transition metal dimer AuM (M = 3d, 4d, 5d element)

Bond distance, vibrational frequency and dissociation energy of AuM (M = 3d, 4d, 5d element) are studied by use of density functional method B3LYP. Possible spin states are considered for each dimer. The calculated results are compared with the available experimental data and theoretical studies. Our calculation shows that except AuLu, B3LYP tends to underestimate the dissociation energy. The vibrational frequency of AuM (M = 3d element) is larger than that of AuM (M = 4d, 5d element) by around 40 cm−1.