Estimating the Impact of an All-Electron Basis Set and Scalar Relativistic Effects on the Structure, Stability, and Reactivity of Small Copper Clusters

Basis sets of valence double and quadruple zeta qualities and the Douglas-Kroll-Hess (DKH) approximation are used to estimate the impact of an all-electron basis set and scalar relativistic effects on the structure, stability, and electronic properties of small neutral copper clusters (Cun, n ≤ 8). At the Becke three-parameter for exchange and Perdew-Wang 91 for correlation (B3PW91) non-relativistic and relativistic levels of theory, the bond length, binding energy, ionization potential, electron affinity, chemical potential, chemical hardness, and electrophilicity index are calculated. The ...