The structures and properties of (AgCl)n (n=2-13)

The stable structures of (ACl)(n), (n = 2-13) are obtained by using genetic algorithm combined with empirical potential and further optimized by DFT/B3P86 method. The results show that the lowest energy structures of (AgCl)(n)) (n < 5) are planar single-ring, while for n >= 5 are 3D configurations and constructed by several distorted triangles and squares, and for n = 11-13 are cage-like structures. The clusters with the sizes of n = 3,6,8 and 11 are more stable and the trimer is the most stable one. For the ground state structures, the IR spectra, vertical ionization potentials and electron affinities are also investigated. The electronic structure analysis reveals that the chemical bonds in (AgCl)(n) are ionic covalent, and there also exist multi-center covalent bonds composed of the 4d/5s orbitals of Ag and 3p orbitals of Cl, which will further enhance the stability of the cluster. It is also found that (AgCl)(n), (n = 11-13) are with larger polarizabilities and hyperpolarizabilities. (C) 2016 Elsevier B.V. All rights reserved.