Bonding nature of licoo2 by topological analysis of electron density from x-ray diffraction

Abstract

Electron density distributions of LiCoO2 have been determined by Maximum Entropy method (MEM) and multipole modeling from synchrotron x-ray powder diffraction data. The localization of Co-3d electrons was clearly visualized in the deformation MEM density. An electron density by multipole modeling was investigated by the Bader's topological analysis to reveal bonding characteristics and interactions between the constituted atoms.