Tightly binding valence electron in aluminum observed through X-ray charge density study.
Tightly binding valence electron in aluminum observed through X-ray charge density study.
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DOI：
10.1038/s41598-018-30470-1
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发表时间：
2018-08-10
影响因子：
4.6
通讯作者：
Nishibori E
中科院分区：
文献类型：
--
作者：
Sasaki T;Kasai H;Nishibori E
根据在 30 K 下测量的同步加速器粉末 X 射线衍射数据，sin θ/λ < 2.31 Å−1，确定了铝的精确且高倒数分辨率的实验结构因子。结构因子与独立原子模型在sin θ/λ < 0.83 Å−1 上有较小偏差。理论结构因子是通过全势线性化增强平面波方法使用密度泛函理论计算来准备的。实验数据与理论数据之间的偏差也在 sin θ/λ 0.4 Å−1 附近观察到。电荷密度是通过使用实验和理论结构因素的扩展汉森-科彭斯多极模型来确定的。在实验和理论变形密度中均观察到四面体位点的电荷密度最大值。在实验与理论之间的差密度中观察到指示定向键形成的电荷密度差峰。本研究揭示了铝价电子的紧密结合特征。这一事实将为高性能铝合金的开发提供重要信息。
Accurate and high reciprocal resolution experimental structure factors of aluminum were determined from a synchrotron powder X-ray diffraction data measured at 30 K with sin θ/λ < 2.31 Å−1. The structure factors have small deviations from independent atom model in sin θ/λ < 0.83 Å−1. Theoretical structure factors were prepared using density functional theoretical calculations by full potential linearized augmented plane wave method. The deviation between experimental and theoretical data was also observed at around sin θ/λ ≈ 0.4 Å−1. The charge density was determined by an extended Hansen-Coppens multipole modeling using experimental and theoretical structure factors. Charge density maxima at tetrahedral site were observed in both experimental and theoretical deformation density. The charge-density difference peaks indicating directional bonding formation were observed in the difference density between experiment and theory. The present study reveals tight binding like character of valence electron of aluminum. The fact will provide a crucial information for development of high-performance aluminum alloy.
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影响因子：
--
作者：
ARLINGHAUS, FJ
通讯作者：
ARLINGHAUS, FJ
影响因子：
1.6
作者：
DEMARCO, JJ
通讯作者：
DEMARCO, JJ
影响因子：
2.9
作者：
Fischer, A.;Tiana, D.;Iversen, B. B.
通讯作者：
Iversen, B. B.
影响因子：
2.1
作者：
HAFNER, J
通讯作者：
HAFNER, J
影响因子：
8.6
作者：
Kioussis, N;Herbranson, M;Eberhart, ME
通讯作者：
Eberhart, ME