Structural, electronic, and spectral properties of AlnCuk (n = 1–16; k= 0, ±1) alloy clusters

Abstract

The structural, electronic, and spectral properties of AlnCuk (n = 1–16; k = 0, ±1) clusters have been examined via ab initio calculations combined with the CALYPSO method. It is found that the Cu atom in the ground-state AlnCuk cluster is situated on the surface for n = 1–11 and prefers a central site for n = 12–16 (except for in Al15Cu, Al12Cu+, and Al16Cu+). The stability, chemical activity, ionization potential, and electron affinity of the AlnCuk clusters are closely linked to the cluster size, the number of valence electrons, the point group, and the spin state. Simultaneously, we simulated UV spectra, photoelectron spectra, and vibrational and Raman spectra of the AlnCuk clusters. The global minimum structure of the AlnCu− cluster is recognized by our comparing the simulated and measured photoelectron spectra.