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Charge-density study of crystalline beryllium

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.
Authors:
Stewart, R F [1] 
  1. Carnegie-Mellon Univ., Pittsburgh, Pa. (USA). Dept. of Chemistry
Publication Date:
Jan 01, 1977
Product Type:
Journal Article
Reference Number:
AIX-08-303057; EDB-77-082430
Resource Relation:
Journal Name: Acta Crystallogr., Sect. A; (Denmark); Journal Volume: 33:1
Subject:
36 MATERIALS SCIENCE; BERYLLIUM; CHARGE DENSITY; BRAGG REFLECTION; CHEMICAL BONDS; DATA; DISTRIBUTION FUNCTIONS; ELECTRONIC STRUCTURE; LEAST SQUARE FIT; MONOCRYSTALS; VALENCE; X-RAY DIFFRACTION; ALKALINE EARTH METALS; COHERENT SCATTERING; CRYSTALS; DIFFRACTION; ELEMENTS; INFORMATION; MAXIMUM-LIKELIHOOD FIT; METALS; NUMERICAL SOLUTION; REFLECTION; SCATTERING; 360102* - Metals & Alloys- Structure & Phase Studies
OSTI ID:
7116563
Country of Origin:
Denmark
Language:
English
Other Identifying Numbers:
Journal ID: CODEN: ACACB
Submitting Site:
INIS
Size:
Pages: 33-38
Announcement Date:
May 01, 1977

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. doi:10.1107/S0567739477000096.
Stewart, R F. 1977. "Charge-density study of crystalline beryllium." Denmark. doi:10.1107/S0567739477000096. https://www.osti.gov/servlets/purl/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 = {Acta Crystallogr., Sect. A; (Denmark)}
volume = {33:1}
journal type = {AC}
place = {Denmark}
year = {1977}
month = {Jan}
}