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

Author

Listed:
  • 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)

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.

Suggested Citation

  • Wei-Peng Chen & Jared Singleton & Lei Qin & Agustín Camón & Larry Engelhardt & Fernando Luis & Richard E. P. Winpenny & Yan-Zhen Zheng, 2018. "Quantum Monte Carlo simulations of a giant {Ni21Gd20} cage with a S = 91 spin ground state," Nature Communications, Nature, vol. 9(1), pages 1-6, December.
    • Handle: RePEc:nat:natcom:v:9:y:2018:i:1:d:10.1038_s41467-018-04547-4
    DOI: 10.1038/s41467-018-04547-4
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