Study of the Geometric Structures, Electronic and Magnetic Properties of Aluminium-Antimony Alloy Clusters

A joint investigation based on an unbiased CALYPSO structure searching method and density functional theory calculation is performed to obtain the most stable structures of the neutral and anionic AlnSb (n = 1-16) clusters. The relative stability analysis reveals that the Al3Sb, Al5Sb, Al5Sb- and Al14Sb- clusters are more stable than their neighbouring clusters. The studies of electronic properties, especially in the consistency of the simulated photoelectron spectra and the experimental results for small clusters, further confirm that the predicted most stable structures are the global minima. Compared with pure aluminium (Al) clusters, the effect of impurity Sb atom on structural evolution of the neutral and anionic AlnSb(n = 1-16) clusters may be neglected, revealing that the most stable structures can be obtained by replacing one Al atom with an Sb atom in the cor- responding neutral and anionic Al-n(+1)(n = 1-16) clusters except for 8, 11 and 12. Moreover, the discussion concerning the magnetic properties indicates that the 3p state of the Al atom in the neutral and anionic AlnSb(n = 1-16) clusters is the main contributor to the total magnetic moment.