Zouchoune, BachirFransois Halet, JeanYves Saillard, Jean2022-04-272022-04-272004http://hdl.handle.net/123456789/12928The electronic structure of the Cu2(4n+2)Se4n+2(PH3)8 (n = 1–4) D4h series of model clusters has been analyzed by means of density functional theory calculations. The fused square antiprismatic structure of the metal framework is found to be always preferred over the fused cuboctahedral one because it reinforces the Cu-P bonds. Thus, the presence of the terminal phosphine ligands tends to strengthen the Cu…Cu (d10… d10) bonding by mixing bonding combinations of the vacant Cu 4s and 4p orbitals into the occupied 3d combinations. The calculations indicate that the compounds corresponding to n = 3 and 4 should be easily two-electron-reduced, leading to stable dianionic specieenDensity functional theorycopper(I)-selenium clustersArticle