A simple scheme is introduced which extracts the valence electron density from X-ray diffraction data by employing the maximum entropy method. It is applied to silicon, and reveals in detail the bonding nature. A spool-shaped charge distribution is observed between Si atoms corresponding to the bond, and the charge density along the bonding direction has a two-peak structure. Furthermore, concentric sphere-shaped reduction in charge density is observed around the nuclei, which corresponds to the nodes in wavefunctions. These features agree quantitatively with those obtained by first principles calculation.
ASJC Scopus subject areas
- Physics and Astronomy(all)