The magnetic properties of MAl4(OH)12SO4·3H2O with M = Co2+, Ni2+, and Cu2+ determined by a combined experimental and computational approach

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Standard

The magnetic properties of MAl4(OH)12SO4·3H2O with M = Co2+, Ni2+, and Cu2+ determined by a combined experimental and computational approach. / Andersen, Anders B.A.; Christiansen, Rasmus Tang; Holm-Janas, Sofie; Manvell, Anna S.; Pedersen, Kasper S.; Sheptyakov, Denis; Embs, Jan Peter; Jacobsen, Henrik; Dachs, Edgar; Vaara, Juha; Lefmann, Kim; Nielsen, Ulla Gro.

I: Physical Chemistry Chemical Physics, Bind 25, Nr. 4, 2023, s. 3309–3322.

Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt

Harvard

Andersen, ABA, Christiansen, RT, Holm-Janas, S, Manvell, AS, Pedersen, KS, Sheptyakov, D, Embs, JP, Jacobsen, H, Dachs, E, Vaara, J, Lefmann, K & Nielsen, UG 2023, 'The magnetic properties of MAl4(OH)12SO4·3H2O with M = Co2+, Ni2+, and Cu2+ determined by a combined experimental and computational approach', Physical Chemistry Chemical Physics, bind 25, nr. 4, s. 3309–3322. https://doi.org/10.1039/d2cp05362d

APA

Andersen, A. B. A., Christiansen, R. T., Holm-Janas, S., Manvell, A. S., Pedersen, K. S., Sheptyakov, D., Embs, J. P., Jacobsen, H., Dachs, E., Vaara, J., Lefmann, K., & Nielsen, U. G. (2023). The magnetic properties of MAl4(OH)12SO4·3H2O with M = Co2+, Ni2+, and Cu2+ determined by a combined experimental and computational approach. Physical Chemistry Chemical Physics, 25(4), 3309–3322. https://doi.org/10.1039/d2cp05362d

Vancouver

Andersen ABA, Christiansen RT, Holm-Janas S, Manvell AS, Pedersen KS, Sheptyakov D o.a. The magnetic properties of MAl4(OH)12SO4·3H2O with M = Co2+, Ni2+, and Cu2+ determined by a combined experimental and computational approach. Physical Chemistry Chemical Physics. 2023;25(4):3309–3322. https://doi.org/10.1039/d2cp05362d

Author

Andersen, Anders B.A. ; Christiansen, Rasmus Tang ; Holm-Janas, Sofie ; Manvell, Anna S. ; Pedersen, Kasper S. ; Sheptyakov, Denis ; Embs, Jan Peter ; Jacobsen, Henrik ; Dachs, Edgar ; Vaara, Juha ; Lefmann, Kim ; Nielsen, Ulla Gro. / The magnetic properties of MAl4(OH)12SO4·3H2O with M = Co2+, Ni2+, and Cu2+ determined by a combined experimental and computational approach. I: Physical Chemistry Chemical Physics. 2023 ; Bind 25, Nr. 4. s. 3309–3322.

Bibtex

@article{441827ceac4149459d432dd2d3883b10,
title = "The magnetic properties of MAl4(OH)12SO4·3H2O with M = Co2+, Ni2+, and Cu2+ determined by a combined experimental and computational approach",
abstract = "The magnetic properties of the nickelalumite-type layered double hydroxides (LDH), MAl4(OH)12(SO4)·3H2O (MAl4-LDH) with M = Co2+ (S = 3/2), Ni2+ (S = 1), or Cu2+ (S = 1/2) were determined by a combined experimental and computational approach. They represent three new inorganic, low-dimensional magnetic systems with a defect-free, structurally ordered magnetic lattice. They exhibit no sign of magnetic ordering down to 2 K in contrast to conventional hydrotalcite LDH. Detailed insight into the complex interplay between the choice of magnetic ion (M2+) and magnetic properties was obtained by a combination of magnetic susceptibility, heat capacity, neutron scattering, solid-state NMR spectroscopy, and first-principles calculations. The NiAl4- and especially CoAl4-LDH have pronounced zero-field splitting (ZFS, easy-axis and easy-plane, respectively) and weak ferromagnetic nearest-neighbour interactions. Thus, they are rare examples of predominantly zero-dimensional spin systems in dense, inorganic matrices. In contrast, CuAl4-LDH (S = 1/2) consists of weakly ferromagnetic S = 1/2 spin chains. For all three MAl4-LDH, good agreement is found between the experimental magnetic parameters (J, D, g) and first-principles quantum chemical calculations, which also predict that the interchain couplings are extremely weak (< 0.1 cm−1). Thus, our approach will be valuable for evaluation and prediction of magnetic properties in other inorganic materials.",
author = "Andersen, {Anders B.A.} and Christiansen, {Rasmus Tang} and Sofie Holm-Janas and Manvell, {Anna S.} and Pedersen, {Kasper S.} and Denis Sheptyakov and Embs, {Jan Peter} and Henrik Jacobsen and Edgar Dachs and Juha Vaara and Kim Lefmann and Nielsen, {Ulla Gro}",
note = "Publisher Copyright: {\textcopyright} 2023 The Royal Society of Chemistry.",
year = "2023",
doi = "10.1039/d2cp05362d",
language = "English",
volume = "25",
pages = "3309–3322",
journal = "Physical Chemistry Chemical Physics",
issn = "1463-9076",
publisher = "Royal Society of Chemistry",
number = "4",

}

RIS

TY - JOUR

T1 - The magnetic properties of MAl4(OH)12SO4·3H2O with M = Co2+, Ni2+, and Cu2+ determined by a combined experimental and computational approach

AU - Andersen, Anders B.A.

AU - Christiansen, Rasmus Tang

AU - Holm-Janas, Sofie

AU - Manvell, Anna S.

AU - Pedersen, Kasper S.

AU - Sheptyakov, Denis

AU - Embs, Jan Peter

AU - Jacobsen, Henrik

AU - Dachs, Edgar

AU - Vaara, Juha

AU - Lefmann, Kim

AU - Nielsen, Ulla Gro

N1 - Publisher Copyright: © 2023 The Royal Society of Chemistry.

PY - 2023

Y1 - 2023

N2 - The magnetic properties of the nickelalumite-type layered double hydroxides (LDH), MAl4(OH)12(SO4)·3H2O (MAl4-LDH) with M = Co2+ (S = 3/2), Ni2+ (S = 1), or Cu2+ (S = 1/2) were determined by a combined experimental and computational approach. They represent three new inorganic, low-dimensional magnetic systems with a defect-free, structurally ordered magnetic lattice. They exhibit no sign of magnetic ordering down to 2 K in contrast to conventional hydrotalcite LDH. Detailed insight into the complex interplay between the choice of magnetic ion (M2+) and magnetic properties was obtained by a combination of magnetic susceptibility, heat capacity, neutron scattering, solid-state NMR spectroscopy, and first-principles calculations. The NiAl4- and especially CoAl4-LDH have pronounced zero-field splitting (ZFS, easy-axis and easy-plane, respectively) and weak ferromagnetic nearest-neighbour interactions. Thus, they are rare examples of predominantly zero-dimensional spin systems in dense, inorganic matrices. In contrast, CuAl4-LDH (S = 1/2) consists of weakly ferromagnetic S = 1/2 spin chains. For all three MAl4-LDH, good agreement is found between the experimental magnetic parameters (J, D, g) and first-principles quantum chemical calculations, which also predict that the interchain couplings are extremely weak (< 0.1 cm−1). Thus, our approach will be valuable for evaluation and prediction of magnetic properties in other inorganic materials.

AB - The magnetic properties of the nickelalumite-type layered double hydroxides (LDH), MAl4(OH)12(SO4)·3H2O (MAl4-LDH) with M = Co2+ (S = 3/2), Ni2+ (S = 1), or Cu2+ (S = 1/2) were determined by a combined experimental and computational approach. They represent three new inorganic, low-dimensional magnetic systems with a defect-free, structurally ordered magnetic lattice. They exhibit no sign of magnetic ordering down to 2 K in contrast to conventional hydrotalcite LDH. Detailed insight into the complex interplay between the choice of magnetic ion (M2+) and magnetic properties was obtained by a combination of magnetic susceptibility, heat capacity, neutron scattering, solid-state NMR spectroscopy, and first-principles calculations. The NiAl4- and especially CoAl4-LDH have pronounced zero-field splitting (ZFS, easy-axis and easy-plane, respectively) and weak ferromagnetic nearest-neighbour interactions. Thus, they are rare examples of predominantly zero-dimensional spin systems in dense, inorganic matrices. In contrast, CuAl4-LDH (S = 1/2) consists of weakly ferromagnetic S = 1/2 spin chains. For all three MAl4-LDH, good agreement is found between the experimental magnetic parameters (J, D, g) and first-principles quantum chemical calculations, which also predict that the interchain couplings are extremely weak (< 0.1 cm−1). Thus, our approach will be valuable for evaluation and prediction of magnetic properties in other inorganic materials.

U2 - 10.1039/d2cp05362d

DO - 10.1039/d2cp05362d

M3 - Journal article

C2 - 36630169

AN - SCOPUS:85146177881

VL - 25

SP - 3309

EP - 3322

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

SN - 1463-9076

IS - 4

ER -

ID: 335751266