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


Ontology type: schema:ScholarlyArticle      Open Access: True


Article Info

DATE

2018-05-29

AUTHORS

Wei-Peng Chen, Jared Singleton, Lei Qin, Agustín Camón, Larry Engelhardt, Fernando Luis, Richard E. P. Winpenny, Yan-Zhen Zheng

ABSTRACT

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 ΔH = 1 T at 1.1 K) for this material. More... »

PAGES

2107

References to SciGraph publications

Identifiers

URI

http://scigraph.springernature.com/pub.10.1038/s41467-018-04547-4

DOI

http://dx.doi.org/10.1038/s41467-018-04547-4

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https://app.dimensions.ai/details/publication/pub.1104192192

PUBMED

https://www.ncbi.nlm.nih.gov/pubmed/29844417


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171 grid-institutes:grid.43169.39 schema:alternateName Frontier Institute of Science and Technology (FIST), State Key Laboratory for Mechanical Behavior of Materials, MOE Key Laboratory for Nonequilibrium Synthesis and Modulation of Condensed Matter, and School of Science, Xi’an Jiaotong University, 99 Yanxiang Road, 710054, Xi’an, Shaanxi, China
172 schema:name Frontier Institute of Science and Technology (FIST), State Key Laboratory for Mechanical Behavior of Materials, MOE Key Laboratory for Nonequilibrium Synthesis and Modulation of Condensed Matter, and School of Science, Xi’an Jiaotong University, 99 Yanxiang Road, 710054, Xi’an, Shaanxi, China
173 rdf:type schema:Organization
174 grid-institutes:grid.5379.8 schema:alternateName Department of Chemistry and Photon Science Institute, The University of Manchester, M13 9PL, Manchester, UK
175 schema:name Department of Chemistry and Photon Science Institute, The University of Manchester, M13 9PL, Manchester, UK
176 rdf:type schema:Organization
 




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