TY - JOUR
T1 - Experimental Observation of Valence Electron Density by Maximum Entropy Method
AU - Tanaka, Hiroshi
AU - Takata, Masaki
AU - Sakata, Makoto
PY - 2002/11
Y1 - 2002/11
N2 - 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.
AB - 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.
KW - First principles calculation
KW - MEM
KW - Si
KW - Valence electron density
KW - X-ray diffraction
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U2 - 10.1143/JPSJ.71.2595
DO - 10.1143/JPSJ.71.2595
M3 - Article
AN - SCOPUS:0036972181
SN - 0031-9015
VL - 71
SP - 2595
EP - 2597
JO - Journal of the Physical Society of Japan
JF - Journal of the Physical Society of Japan
IS - 11
ER -