Theoretical DFT study of homonuclear and binary transition-metal dimers

A DFT study of homonuclear, and heteronuclear Pd–M, Pt–M (M = Cu, Ag, Au, Ni) and Pt–Pd neutral dimers is presented using different XC functionals. Ground state bond lengths and vibrational frequencies were determined. Doublet and triplet states were obtained for heteronuclear dimers. Dissociation energy exhibits unambiguous dependency on the HF exchange term. Electronic configurations were determined for Pd–Ag (2Σ) and Pt–Ni (3Σ) dimers. Hybrid functionals results agree with experimental data for Pt–Ni, Pt–Pd, and Pd–Ni dimers. mPW1PW91 predicts a D0 value for Pt–Cu dimer of ∼3.3 eV. PBE and B3PW91 are reliable to predict bond lengths and harmonic frequencies of heteronuclear dimers.