A theoretical investigation of electrostatic potential distribution in copper oxide (Cu2O) crystal

In this study, a systematic theoretical calculation for electrostatic potential (ESP) in copper oxide (Cu2O) crystal is presented. Structure factors are calculated using the Hartree-Fock approximation for $\frac{\mathrm{sin}\mathrm{\vartheta }}{\mathrm{\lambda }}$ values vary from zero to 2.0 Å-1. Fourier analysis of structure factors of bcc Cu2O crystal having space group type Pn3m is used to calculate the ESP of this structure. The maximum potential at the center of nuclei was found to be 4174.8 V for oxygen ions and 4665.2 V for copper ions. The results show evidence of a covalent bond along the Cu-Cu line. An estimated charge of +1.5 e is presumed to be carried by Cu ions; while a charge of 1.5e was found to be carried by O ions.