The key energy scales of Gd-based metallofullerene determined by resonant inelastic x-ray scattering spectroscopy

Abstract Endohedral metallofullerenes, formed by encaging Gd inside fullerenes like C80, can exhibit enhanced proton relaxitivities compared with other Gd-chelates, making them the promising contrast agents for magnetic resonance imaging (MRI). However, the underlying key energy scales of Gd x Sc3−x...

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Autores principales:	Yu-Cheng Shao, L. Andrew Wray, Shih-Wen Huang, Yi-Sheng Liu, Wang Song, Shangfeng Yang, Yi-De Chuang, Jinghua Guo, Way-Faung Pong
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2017
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/7288f8392b70488281a4b8a72ab4b78a
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spelling	oai:doaj.org-article:7288f8392b70488281a4b8a72ab4b78a2021-12-02T15:05:35ZThe key energy scales of Gd-based metallofullerene determined by resonant inelastic x-ray scattering spectroscopy10.1038/s41598-017-08685-52045-2322https://doaj.org/article/7288f8392b70488281a4b8a72ab4b78a2017-08-01T00:00:00Zhttps://doi.org/10.1038/s41598-017-08685-5https://doaj.org/toc/2045-2322Abstract Endohedral metallofullerenes, formed by encaging Gd inside fullerenes like C80, can exhibit enhanced proton relaxitivities compared with other Gd-chelates, making them the promising contrast agents for magnetic resonance imaging (MRI). However, the underlying key energy scales of Gd x Sc3−x N@C80 (x = 1–3) remain unclear. Here, we carry out resonant inelastic x-ray scattering (RIXS) experiments on Gd x Sc3−x N@C80 at Gd N 4,5-edges to directly study the electronic structure and spin flip excitations of Gd 4f electrons. Compared with reference Gd2O3 and contrast agent Gadodiamide, the features in the RIXS spectra of all metallofullerenes exhibit broader spectral lineshape and noticeable energy shift. Using atomic multiplet calculations, we have estimated the key energy scales such as the inter-site spin exchange field, intra-atomic 4f–4f Coulomb interactions, and spin-orbit coupling. The implications of these parameters to the 4f states of encapsulated Gd atoms are discussed.Yu-Cheng ShaoL. Andrew WrayShih-Wen HuangYi-Sheng LiuWang SongShangfeng YangYi-De ChuangJinghua GuoWay-Faung PongNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 7, Iss 1, Pp 1-10 (2017)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Yu-Cheng Shao L. Andrew Wray Shih-Wen Huang Yi-Sheng Liu Wang Song Shangfeng Yang Yi-De Chuang Jinghua Guo Way-Faung Pong The key energy scales of Gd-based metallofullerene determined by resonant inelastic x-ray scattering spectroscopy
description	Abstract Endohedral metallofullerenes, formed by encaging Gd inside fullerenes like C80, can exhibit enhanced proton relaxitivities compared with other Gd-chelates, making them the promising contrast agents for magnetic resonance imaging (MRI). However, the underlying key energy scales of Gd x Sc3−x N@C80 (x = 1–3) remain unclear. Here, we carry out resonant inelastic x-ray scattering (RIXS) experiments on Gd x Sc3−x N@C80 at Gd N 4,5-edges to directly study the electronic structure and spin flip excitations of Gd 4f electrons. Compared with reference Gd2O3 and contrast agent Gadodiamide, the features in the RIXS spectra of all metallofullerenes exhibit broader spectral lineshape and noticeable energy shift. Using atomic multiplet calculations, we have estimated the key energy scales such as the inter-site spin exchange field, intra-atomic 4f–4f Coulomb interactions, and spin-orbit coupling. The implications of these parameters to the 4f states of encapsulated Gd atoms are discussed.
format	article
author	Yu-Cheng Shao L. Andrew Wray Shih-Wen Huang Yi-Sheng Liu Wang Song Shangfeng Yang Yi-De Chuang Jinghua Guo Way-Faung Pong
author_facet	Yu-Cheng Shao L. Andrew Wray Shih-Wen Huang Yi-Sheng Liu Wang Song Shangfeng Yang Yi-De Chuang Jinghua Guo Way-Faung Pong
author_sort	Yu-Cheng Shao
title	The key energy scales of Gd-based metallofullerene determined by resonant inelastic x-ray scattering spectroscopy
title_short	The key energy scales of Gd-based metallofullerene determined by resonant inelastic x-ray scattering spectroscopy
title_full	The key energy scales of Gd-based metallofullerene determined by resonant inelastic x-ray scattering spectroscopy
title_fullStr	The key energy scales of Gd-based metallofullerene determined by resonant inelastic x-ray scattering spectroscopy
title_full_unstemmed	The key energy scales of Gd-based metallofullerene determined by resonant inelastic x-ray scattering spectroscopy
title_sort	key energy scales of gd-based metallofullerene determined by resonant inelastic x-ray scattering spectroscopy
publisher	Nature Portfolio
publishDate	2017
url	https://doaj.org/article/7288f8392b70488281a4b8a72ab4b78a
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The key energy scales of Gd-based metallofullerene determined by resonant inelastic x-ray scattering spectroscopy

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