Insights into the structures, stabilities, electronic and magnetic properties of X2Aun (X = La, Y, and Sc; n = 1–9) clusters: comparison with pure gold clusters

摘要: ABSTRACTA systematic study of the X2Aun (X = La, Y, Sc; n 1–9) clusters are performed by using density functional theory at TPSS level. The structures, stabilities, electronic, and magnetic properties investigated in comparison with pure gold clusters. results show that transition points doped from two-dimensional to three-dimensional structure obviously earlier than impurity X atoms tend occupy most highly coordinated position form largest probable number bonds atoms. In addition, can strongly enhance stabilities It indicates dramatically affect geometries Aun highest occupied molecular orbital–lowest orbital gap, vertical ionisation potential, chemical hardness X2Au6 have higher others. La2Au1–9, Y2Au1–7, Sc2Au1–4 clusters, charges transfe...