Quantum Monte Carlo simulations of a giant {Ni21Gd20} cage with a S = 91 spin ground state

Chen, W.P. ; Singleton, J. ; Qin, L. ; Camón, A. (Universidad de Zaragoza) ; Engelhardt, L. ; Luis, F. (Universidad de Zaragoza) ; Winpenny, R.E.P. ; Zheng, Y.Z.

Resumen: The detailed analysis of magnetic interactions in a giant molecule is difficult both because the synthesis of such compounds is challenging and the number of energy levels increases exponentially with the magnitude and number of spins. Here, we isolated a {Ni21Gd20} nanocage with a large number of energy levels (˜5 × 1030) and used quantum Monte Carlo (QMC) simulations to perform a detailed analysis of magnetic interactions. Based on magnetization measurements above 2 K, the QMC simulations predicted very weak ferromagnetic interactions that would give a record S = 91 spin ground state. Low-temperature measurements confirm the spin ground state but suggest a more complex picture due to the single ion anisotropy; this has also been modeled using the QMC approach. The high spin and large number of low-lying states lead to a large low-field magnetic entropy (14.1 J kg-1 K-1 for ¿H = 1 T at 1.1 K) for this material.

Idioma: Inglés

DOI: 10.1038/s41467-018-04547-4

Año: 2018

Publicado en: Nature Communications 9, 1 (2018), [6 pp]
ISSN: 2041-1723

Factor impacto JCR: 11.878 (2018)

Categ. JCR: MULTIDISCIPLINARY SCIENCES rank: 5 / 69 = 0.072 (2018) - Q1 - T1

Factor impacto SCIMAGO: 5.992 - Biochemistry, Genetics and Molecular Biology (miscellaneous) (Q1) - Physics and Astronomy (miscellaneous) (Q1) - Chemistry (miscellaneous) (Q1)

Tipo y forma: Article (Published version)

Área (Departamento): Área Física Materia Condensada (Dpto. Física Materia Condensa.)