화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.101, No.23, 4224-4230, 1997
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 using a standard pseudopotential and a correlation-corrected pseudopotential for copper. Using the latter pseudopotential leads to cheaper but nevertheless accurate results in comparison to standard high-level ab initio methods. The spectroscopic parameters also compare favorably with the available experimental data. These calculations constitute the first theoretical study of CunTe and CunPo (n = 1, 2). Trends in structural and energetic properties for the whole series are discussed, in particular the d(10)-d(10) "metallophilic interaction" between the copper atoms.