A study of charge density in copper

Abstract

Quantitative convergent-beam electron diffraction (QCBED) experiments allow absolute scale measurements of low-order structure factors with very high accuracy. In this paper, eight low-order structure factors for copper measured by QCBED have been combined with the higher-order gamma-ray structure factors in order to obtain a larger highly accurate experimental data set. The gamma-ray values were relativistically corrected and rescaled. The new data set was then used for studying the charge distribution in copper. Charge deformation maps have been produced and both a maximum-entropy and a multipole analysis have been applied to the data. The result is compared to density functional theory calculations. An almost spherical charge depletion is found around the atomic sites showing typical metal bonding in copper.