Tightly binding valence electron in aluminum observed through X-ray charge density study

Abstract 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....

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Autores principales:	Tomoaki Sasaki, Hidetaka Kasai, Eiji Nishibori
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2018
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/47116ce13465422c8036ac0eea062e58
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spelling	oai:doaj.org-article:47116ce13465422c8036ac0eea062e582021-12-02T15:08:34ZTightly binding valence electron in aluminum observed through X-ray charge density study10.1038/s41598-018-30470-12045-2322https://doaj.org/article/47116ce13465422c8036ac0eea062e582018-08-01T00:00:00Zhttps://doi.org/10.1038/s41598-018-30470-1https://doaj.org/toc/2045-2322Abstract 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.Tomoaki SasakiHidetaka KasaiEiji NishiboriNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 8, Iss 1, Pp 1-7 (2018)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Tomoaki Sasaki Hidetaka Kasai Eiji Nishibori Tightly binding valence electron in aluminum observed through X-ray charge density study
description	Abstract 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.
format	article
author	Tomoaki Sasaki Hidetaka Kasai Eiji Nishibori
author_facet	Tomoaki Sasaki Hidetaka Kasai Eiji Nishibori
author_sort	Tomoaki Sasaki
title	Tightly binding valence electron in aluminum observed through X-ray charge density study
title_short	Tightly binding valence electron in aluminum observed through X-ray charge density study
title_full	Tightly binding valence electron in aluminum observed through X-ray charge density study
title_fullStr	Tightly binding valence electron in aluminum observed through X-ray charge density study
title_full_unstemmed	Tightly binding valence electron in aluminum observed through X-ray charge density study
title_sort	tightly binding valence electron in aluminum observed through x-ray charge density study
publisher	Nature Portfolio
publishDate	2018
url	https://doaj.org/article/47116ce13465422c8036ac0eea062e58
work_keys_str_mv	AT tomoakisasaki tightlybindingvalenceelectroninaluminumobservedthroughxraychargedensitystudy AT hidetakakasai tightlybindingvalenceelectroninaluminumobservedthroughxraychargedensitystudy AT eijinishibori tightlybindingvalenceelectroninaluminumobservedthroughxraychargedensitystudy
_version_	1718388056263753728

Tightly binding valence electron in aluminum observed through X-ray charge density study

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