Abstract
We have investigated the structure and stability of Na+Krn (n=1-20) small clusters. The potential energy surface of the system is described using additive potentials VNa+Kn and VKr-Kr, which represent the pair interactions taken from the best available CCSD ab initio calculations. Both potentials have been fitted by Tang and Toennies and Lennard-Jones (LJ) analytical forms. In addition, the potential energy surface has been explored by the Monte Carlo conjugate gradient method in order to determine the geometry of each Na+Krn cluster and its isomers. Their relative stability was studied by calculating the energy per Krypton atom, the first derivative and the second derivative. It was shown that n=6, 8, 9, 10, 12 and 16 correspond to the magic numbers related to the most stable clusters.