Quantum Monte Carlo simulations of a giant {Ni21 Gd20 } cage with a S = 91 spin ground state

Nature Communications
Wei-Peng ChenYan-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.

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Citations

Jul 18, 2019·Chemical Communications : Chem Comm·Bing-Cheng LiuYan-Zhen Zheng
Mar 21, 2019·Frontiers in Chemistry·Maria CharalambousAnastasios J Tasiopoulos
Jan 23, 2020·Materials·Karol Szałowski, Pamela Kowalewska
Oct 9, 2020·Dalton Transactions : an International Journal of Inorganic Chemistry·Conrad A P Goodwin
Apr 27, 2021·IScience·Lei QinYan-Zhen Zheng
Apr 29, 2021·Chemical Communications : Chem Comm·Marco ColettaEuan K Brechin
Nov 7, 2019·Inorganic Chemistry·Rong ChenLan-Sun Zheng
Aug 16, 2019·Inorganic Chemistry·Foteini E KakaroniConstantinos J Milios
Jul 28, 2019·Journal of Chemical Theory and Computation·Monika DashClaudia Filippi
Jan 18, 2020·Inorganic Chemistry·Jia-Jia YinXiang-Jian Kong
Jun 30, 2019·Inorganic Chemistry·Yao XingLan-Sun Zheng
Nov 26, 2021·Chemical Communications : Chem Comm·Anandi SrinivasanElizabeth A Hillard
Dec 14, 2021·Dalton Transactions : an International Journal of Inorganic Chemistry·Takuya ShigaMasayuki Nihei

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Methods Mentioned

BETA
X-ray

Software Mentioned

SHELXTL
Algorithms and Libraries for Physics Simulations ( ALPS )
AFIX
SQUEEZE

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