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

Wei-Peng Chen, Jared Singleton, Lei Qin, Agustín Camón, Larry Engelhardt (), Fernando Luis, Richard E. P. Winpenny () and Yan-Zhen Zheng ()
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Wei-Peng Chen: Xi’an Jiaotong University
Jared Singleton: Francis Marion University
Lei Qin: Xi’an Jiaotong University
Agustín Camón: CSIC-Universidad de Zaragoza
Larry Engelhardt: Francis Marion University
Fernando Luis: CSIC-Universidad de Zaragoza
Richard E. P. Winpenny: The University of Manchester
Yan-Zhen Zheng: Xi’an Jiaotong University

Nature Communications, 2018, vol. 9, issue 1, 1-6

Abstract: 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.

Date: 2018
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DOI: 10.1038/s41467-018-04547-4

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