Abstract
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.
Original language | English |
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Pages (from-to) | 2595-2597 |
Number of pages | 3 |
Journal | journal of the physical society of japan |
Volume | 71 |
Issue number | 11 |
DOIs | |
Publication status | Published - 2002 Nov |
Externally published | Yes |
Keywords
- First principles calculation
- MEM
- Si
- Valence electron density
- X-ray diffraction
ASJC Scopus subject areas
- Physics and Astronomy(all)