TY - JOUR
T1 - Revisit
T2 - High resolution charge density study of α-rhombohedral boron using third-generation SR data at SPring-8
AU - Nishibori, Eiji
AU - Hyodo, Hiroshi
AU - Kimura, Kaoru
AU - Takata, Masaki
N1 - Funding Information:
This work was supported by G Grant-in-Aid for Challenging Exploratory Research (no. 25600148 ). We thank Dr. Kato for experimental help at SPing-8 BL44B2. The synchrotron radiation experiments were performed at BL44B2 in SPring-8 with the approval of RIKEN (Proposal No. 20140077).
Publisher Copyright:
© 2015 Elsevier Masson SAS.
PY - 2015/9/1
Y1 - 2015/9/1
N2 - Experimental charge density of α-rhombohedral boron (α-B12) by a Maximum entropy method (MEM) has been re-investigated using the high resolution powder diffraction data measured at third-generation synchrotron radiation (SR) source, SPring-8. The present MEM charge density has many discrepancies from the previous MEM charge densities reported by Fujimori et al. and Hosoi et al. The data-resolution dependence of the MEM charge density was investigated using the present data. We found that diffraction data with d > 0.4 Å resolution range were needed to reveal qualitative bonding nature of α-B12 at 100 K. The peculiar bonding natures, such as a bend B-B bond and a propeller-shaped bond, which were found in the previous studies have disappeared by using d > 0.4 Å data. The bonding nature of MEM charge density using the full data with d > 0.327 Å d-spacing range is well agreed with those of theoretical calculations. The present study suggests that resolution test is important for an accurate charge density study of boron related materials.
AB - Experimental charge density of α-rhombohedral boron (α-B12) by a Maximum entropy method (MEM) has been re-investigated using the high resolution powder diffraction data measured at third-generation synchrotron radiation (SR) source, SPring-8. The present MEM charge density has many discrepancies from the previous MEM charge densities reported by Fujimori et al. and Hosoi et al. The data-resolution dependence of the MEM charge density was investigated using the present data. We found that diffraction data with d > 0.4 Å resolution range were needed to reveal qualitative bonding nature of α-B12 at 100 K. The peculiar bonding natures, such as a bend B-B bond and a propeller-shaped bond, which were found in the previous studies have disappeared by using d > 0.4 Å data. The bonding nature of MEM charge density using the full data with d > 0.327 Å d-spacing range is well agreed with those of theoretical calculations. The present study suggests that resolution test is important for an accurate charge density study of boron related materials.
KW - SPring-8
KW - X-ray charge density study
KW - α-rhombohedral boron
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U2 - 10.1016/j.solidstatesciences.2015.02.007
DO - 10.1016/j.solidstatesciences.2015.02.007
M3 - Article
AN - SCOPUS:84940712205
VL - 47
SP - 27
EP - 31
JO - Solid State Sciences
JF - Solid State Sciences
SN - 1293-2558
M1 - 5087
ER -