Comparison of molecular graphs of Li_n, Na_n and Cu_n (n = 2-5) clusters obtained from the density and the molecular electrostatic potential

摘要

The analysis of the molecular graphs of the density and the molecular electrostatic potential (MEP) of small lithium, sodium and copper ground state cluster structures up to the pentamer is presented. For the underlying topological analysis all-electron calculations were performed within the framework of Kohn-Sham density functional theory. The calculations are performed with the local level of theory in combination with all-electron double zeta valence polarization basis sets. For this analysis, the ground state cluster structures obtained at the same level of theory were used. Molecular graphs of the density as well as the MEP are reported. The differences in the topology of the electronic density, MEP, and corresponding molecular graphs of the studied small lithium, sodium, and copper clusters are discussed.