Abstract
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.
Stewart, R F
[1]
- Carnegie-Mellon Univ., Pittsburgh, Pa. (USA). Dept. of Chemistry
Citation Formats
Stewart, R F.
Charge-density study of crystalline beryllium.
Denmark: N. p.,
1977.
Web.
doi:10.1107/S0567739477000096.
Stewart, R F.
Charge-density study of crystalline beryllium.
Denmark.
https://doi.org/10.1107/S0567739477000096
Stewart, R F.
1977.
"Charge-density study of crystalline beryllium."
Denmark.
https://doi.org/10.1107/S0567739477000096.
@misc{etde_7116563,
title = {Charge-density study of crystalline beryllium}
author = {Stewart, R F}
abstractNote = {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.}
doi = {10.1107/S0567739477000096}
journal = []
volume = {33:1}
journal type = {AC}
place = {Denmark}
year = {1977}
month = {Jan}
}
title = {Charge-density study of crystalline beryllium}
author = {Stewart, R F}
abstractNote = {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.}
doi = {10.1107/S0567739477000096}
journal = []
volume = {33:1}
journal type = {AC}
place = {Denmark}
year = {1977}
month = {Jan}
}