TY - JOUR
TI - Charge-density study of crystalline beryllium
AB - The X-ray structure factors for crystalline beryllium measured by Brown (Phil. Mag. (1972), 26, 1377) have been analyzed with multipole deformation functions for charge-density information. Single exponential radial functions were used for the valence charge density. A valence monopole plus the three harmonics, P/sup 3//sub 5/(cos theta) sin 3phi, P/sub 6/(cos theta) and P/sup 3//sub 7/(cos theta) sin 3phi, provide a least-squares fit to the data with Rsub(w)=0.0081. The superposition of these density functions describes a bonding charge density between Be atoms along the c axis through the tetrahedral vacancy. The results reported here are in qualitative agreement with a recent pseudo-potential calculation of metallic beryllium. The final residuals in the analysis are largest at high sin theta/lambda values. This suggests that core charge deformation is present and/or anharmonic motion of the nuclei is appreciable.
AU - Stewart, R F [Carnegie-Mellon Univ., Pittsburgh, Pa. (USA). Dept. of Chemistry]
KW - 36 MATERIALS SCIENCE
KW - BERYLLIUM
KW - CHARGE DENSITY
KW - BRAGG REFLECTION
KW - CHEMICAL BONDS
KW - DATA
KW - DISTRIBUTION FUNCTIONS
KW - ELECTRONIC STRUCTURE
KW - LEAST SQUARE FIT
KW - MONOCRYSTALS
KW - VALENCE
KW - X-RAY DIFFRACTION
KW - ALKALINE EARTH METALS
KW - COHERENT SCATTERING
KW - CRYSTALS
KW - DIFFRACTION
KW - ELEMENTS
KW - INFORMATION
KW - MAXIMUM-LIKELIHOOD FIT
KW - METALS
KW - NUMERICAL SOLUTION
KW - REFLECTION
KW - SCATTERING
KW - 360102* - Metals & Alloys- Structure & Phase Studies
DO - 10.1107/S0567739477000096
UR -
PB -
CY - Denmark
PY - 1977
DA - 1977-01-01
LA - English
J2 - Acta Crystallogr., Sect. A; (Denmark)
C1 -
C2 -
ER -