ELECTRONIC-STRUCTURES AND ENERGETICS IN THE CUX AND CU2X SERIES (X=O,S, SE, TE, PO)

CuX and Cu2X series (X = O, S, Se, Te, Po) have been investigated usin g a standard pseudopotential and a correlation-corrected pseudopotenti al for copper. Using the latter pseudopotential leads to cheaper but n evertheless accurate results in comparison to standard high-level ab i nitio methods. The spectroscopic parameters also compare favorably wit h the available experimental data. These calculations constitute the f irst theoretical study of CunTe and CunPo (n = 1, 2). Trends in struct ural and energetic properties for the whole series are discussed, in p articular the d(10)-d(10) ''metallophilic interaction'' between the co pper atoms.