Quantum Monte Carlo Simulations and High-Field Magnetization Studies of Antiferromagnetic Interactions in a Giant Hetero-Spin Ring

Lei  Qin; Jared  Singleton; Wei-Peng  Chen; Hiroyuki  Nojiri; Larry  Engelhardt; Richard Winpenny; Yan-Zhen Zheng

doi:10.1002/anie.201709650

Quantum Monte Carlo Simulations and High-Field Magnetization Studies of Antiferromagnetic Interactions in a Giant Hetero-Spin Ring

Lei Qin, Jared Singleton, Wei-Peng Chen, Hiroyuki Nojiri, Larry Engelhardt, Richard Winpenny, Yan-Zhen Zheng

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Abstract

We report chromium-lanthanide heterometallic wheel complexes {Cr8Ln8} (Ln = Gd, Dy and Y) with alternating metal centers. Quantum Monte Carlo simulations reveal antiferromagnetic exchange-coupling constants with an average of 2.1 K within the {Cr8Gd8} wheel, which leads to a large ground spin state (ST = 16) that is confirmed by magnetization studies up to 20 Tesla. The Cr8Dy8} wheel is a single-molecule magnet.

Original language	English
Journal	Angewandte Chemie - International Edition
Early online date	30 Nov 2017
DOIs	https://doi.org/10.1002/anie.201709650
Publication status	Published - 19 Dec 2017

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Manuscript_Cr8Ln8_ACIE_revised (2)Accepted author manuscript, 4.05 MB

CCDC 1575029: Experimental Crystal Structure Determination
Qin, L. (Contributor), Singleton, J. (Contributor), Chen, W.-P. (Contributor), Nojiri, H. (Contributor), Engelhardt, L. (Contributor), Winpenny, R. (Contributor) & Zheng, Y.-Z. (Contributor), Cambridge Crystallographic Data Centre, 1 Jan 2018
DOI: 10.5517/ccdc.csd.cc1pvydw, http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc1pvydw&sid=DataCite
Dataset
CCDC 1542504: Experimental Crystal Structure Determination
Qin, L. (Contributor), Singleton, J. (Contributor), Chen, W.-P. (Contributor), Nojiri, H. (Contributor), Engelhardt, L. (Contributor), Winpenny, R. (Contributor) & Zheng, Y.-Z. (Contributor), Cambridge Crystallographic Data Centre, 1 Jan 2018
DOI: 10.5517/ccdc.csd.cc1ns36r, http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc1ns36r&sid=DataCite
Dataset
CCDC 1575028: Experimental Crystal Structure Determination
Qin, L. (Contributor), Singleton, J. (Contributor), Chen, W.-P. (Contributor), Nojiri, H. (Contributor), Engelhardt, L. (Contributor), Winpenny, R. (Contributor) & Zheng, Y.-Z. (Contributor), Cambridge Crystallographic Data Centre, 1 Jan 2018
DOI: 10.5517/ccdc.csd.cc1pvycv, http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc1pvycv&sid=DataCite
Dataset

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@article{52d94230c6c441afa253e73f4ddbe2d9,

title = "Quantum Monte Carlo Simulations and High-Field Magnetization Studies of Antiferromagnetic Interactions in a Giant Hetero-Spin Ring",

abstract = "We report chromium-lanthanide heterometallic wheel complexes {Cr8Ln8} (Ln = Gd, Dy and Y) with alternating metal centers. Quantum Monte Carlo simulations reveal antiferromagnetic exchange-coupling constants with an average of 2.1 K within the {Cr8Gd8} wheel, which leads to a large ground spin state (ST = 16) that is confirmed by magnetization studies up to 20 Tesla. The Cr8Dy8} wheel is a single-molecule magnet.",

author = "Lei Qin and Jared Singleton and Wei-Peng Chen and Hiroyuki Nojiri and Larry Engelhardt and Richard Winpenny and Yan-Zhen Zheng",

year = "2017",

month = dec,

day = "19",

doi = "10.1002/anie.201709650",

language = "English",

journal = "Angewandte Chemie - International Edition",

issn = "1433-7851",

publisher = "John Wiley & Sons Ltd",

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T1 - Quantum Monte Carlo Simulations and High-Field Magnetization Studies of Antiferromagnetic Interactions in a Giant Hetero-Spin Ring

AU - Qin, Lei

AU - Singleton, Jared

AU - Chen, Wei-Peng

AU - Nojiri, Hiroyuki

AU - Engelhardt, Larry

AU - Winpenny, Richard

AU - Zheng, Yan-Zhen

PY - 2017/12/19

Y1 - 2017/12/19

N2 - We report chromium-lanthanide heterometallic wheel complexes {Cr8Ln8} (Ln = Gd, Dy and Y) with alternating metal centers. Quantum Monte Carlo simulations reveal antiferromagnetic exchange-coupling constants with an average of 2.1 K within the {Cr8Gd8} wheel, which leads to a large ground spin state (ST = 16) that is confirmed by magnetization studies up to 20 Tesla. The Cr8Dy8} wheel is a single-molecule magnet.

AB - We report chromium-lanthanide heterometallic wheel complexes {Cr8Ln8} (Ln = Gd, Dy and Y) with alternating metal centers. Quantum Monte Carlo simulations reveal antiferromagnetic exchange-coupling constants with an average of 2.1 K within the {Cr8Gd8} wheel, which leads to a large ground spin state (ST = 16) that is confirmed by magnetization studies up to 20 Tesla. The Cr8Dy8} wheel is a single-molecule magnet.

U2 - 10.1002/anie.201709650

DO - 10.1002/anie.201709650

M3 - Article

SN - 1433-7851

JO - Angewandte Chemie - International Edition

JF - Angewandte Chemie - International Edition

ER -

Quantum Monte Carlo Simulations and High-Field Magnetization Studies of Antiferromagnetic Interactions in a Giant Hetero-Spin Ring

Abstract

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Datasets

CCDC 1575029: Experimental Crystal Structure Determination

CCDC 1542504: Experimental Crystal Structure Determination

CCDC 1575028: Experimental Crystal Structure Determination

Cite this