Design of Spin-Frustrated Monomer-Type C60•− Mott Insulator

Otsuka, Akihiro; Konarev, Dmitri V.; Lyubovskaya, Rimma N.; Khasanov, Salavat S.; Maesato, Mitsuhiko; Yoshida, Yukihiro; Saito, Gunzi

doi:10.3390/cryst8030115

Cited by 19 publications

(13 citation statements)

References 167 publications

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“…60 is a radical anion) [50], in which one can clearly identify corner-sharing trigonal bipyramidal clusters. Although the mentioned compounds do not represent a precise experimental realization of the magnetic structure proposed in the present paper, we hope that a targeted design of the magnetic material with a magnetic structure of interconnected trigonal bipyramids is feasible.…”

Section: Introductionmentioning

confidence: 99%

Ground State, Magnetization Process and Bipartite Quantum Entanglement of a Spin-1/2 Ising–Heisenberg Model on Planar Lattices of Interconnected Trigonal Bipyramids

Gálisová

Kaczor

2021

Entropy

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The ground state, magnetization scenario and the local bipartite quantum entanglement of a mixed spin-1/2 Ising–Heisenberg model in a magnetic field on planar lattices formed by identical corner-sharing bipyramidal plaquettes is examined by combining the exact analytical concept of generalized decoration-iteration mapping transformations with Monte Carlo simulations utilizing the Metropolis algorithm. The ground-state phase diagram of the model involves six different phases, namely, the standard ferrimagnetic phase, fully saturated phase, two unique quantum ferrimagnetic phases, and two macroscopically degenerate quantum ferrimagnetic phases with two chiral degrees of freedom of the Heisenberg triangular clusters. The diversity of ground-state spin arrangement is manifested themselves in seven different magnetization scenarios with one, two or three fractional plateaus whose values are determined by the number of corner-sharing plaquettes. The low-temperature values of the concurrence demonstrate that the bipartite quantum entanglement of the Heisenberg spins in quantum ferrimagnetic phases is field independent, but twice as strong if the Heisenberg spin arrangement is unique as it is two-fold degenerate.

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Section: Introductionmentioning

confidence: 99%

Ground State, Magnetization Process and Bipartite Quantum Entanglement of a Spin-1/2 Ising–Heisenberg Model on Planar Lattices of Interconnected Trigonal Bipyramids

Gálisová

Kaczor

2021

Entropy

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“…20,21 Additionally, Yamada et al observed a triplet chargeseparated state by laser-exciting a curved -surface donor and Li + @C60 in solution. 3 Although C60 is an ideal ligand to realise topological architectures owing to its isotropic coordination environment, 22 to date, no candidates have been reported for the experimental realisation of electrically conductive and magnetically frustrated solids based on Li + @C60. On the other hand, the S = ½ electronic system holds promise for exploring interesting quantum phenomena such as unconventional superconductivity [23][24][25][26] and quantum spin liquids (QSLs) which are commonly observed in triangular or kagomé lattices.…”

Section: Introductionmentioning

confidence: 99%

S = ½ Heterospin Frustration in a Metal‒Fullerene-Bonded Semiconductive Antiferromagnet

Yongbing¹,

Cui²,

Takaishi³

et al. 2021

Preprint

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Lithium-ion-encapsulated fullerenes (Li+@C60) are 3D superatoms with rich oxidative states. However, no current studies have reported Li+@C60 as ligands. Here, we report a conductive and magnetically frustrated metal–fullerene-bonded framework {[Cu4(Li+@C60)(L)(py)4](NTf2)(hexane)n (1) prepared from redox-active dinuclear metal complex Cu2(L)(py)4 and lithium-ion-encapsulated fullerene salt (Li+@C60)(NTf2−), where ligand L denotes 1,2,4,5-tetrakis(methanesulfonamido)benzene, py pyridine, and NTf2− the bis(trifluoromethane)sulfonamide anion. Electron donor Cu2(L)(py)2 bonds to acceptor Li+@C60 via eight Cu‒C bonds. Cu–C bond formation stems from spontaneous charge transfer (CT) between Cu2(L)(py)4 and (Li+@C60)(NTf2−) by removing the two-terminal py molecules, yielding triplet ground state [Cu2(L)(py)2]+(Li+@C•‒ 60), evidenced by absorption and electron paramagnetic resonance (EPR) spectra, magnetic properties, and quantum chemical calculations. Moreover, Li+@C•‒ 60 radicals (S = ½) and Cu2+ ions (S = ½) interact antiferromagnetically in triangular spin lattices in the absence of long-range magnetic ordering up to 1.8 K; thus, compound 1 is a potential candidate for an S = ½ quantum spin liquid.

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“…Highly symmetric C 60 exhibits complex Jahn‐Teller (JT) dynamics characterized by orbital‐vibration entanglement in various charged and excited states . Negatively charged C 60 has been one of the most investigated cases because it forms various molecular crystals . Since the molecular nature strongly remains in these materials, thorough understanding of the JT effect of C 60 anions is crucial.…”

Section: Introductionmentioning

confidence: 99%

Dynamical Jahn‐Teller effect in the first excited

Huang

Liú

2019

Int J of Quantum Chemistry

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Jahn‐Teller effect of C60 monoanion in the first electronically excited states was theoretically investigated. The orbital vibronic coupling parameters for t1g next lowest unoccupied molecular orbitals were derived from the Kohn‐Sham orbital levels calculated using a frozen phonon approach with both hybrid B3LYP and CAM‐B3LYP functionals, which take long‐range interaction correction into consideration. With these coupling parameters, the vibronic states of first excited C60− were derived by exactly diagonalizing dynamical Jahn‐Teller Hamiltonian. The results showed that dynamical Jahn‐Teller effects are more significant in the first excited C60− than those in the ground electronic states. This work also clarified that CAM‐B3LYP gives results closer to experimental data than B3LYP.

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Design of Spin-Frustrated Monomer-Type C60•− Mott Insulator

Cited by 19 publications

References 167 publications

Ground State, Magnetization Process and Bipartite Quantum Entanglement of a Spin-1/2 Ising–Heisenberg Model on Planar Lattices of Interconnected Trigonal Bipyramids

Ground State, Magnetization Process and Bipartite Quantum Entanglement of a Spin-1/2 Ising–Heisenberg Model on Planar Lattices of Interconnected Trigonal Bipyramids

S = ½ Heterospin Frustration in a Metal‒Fullerene-Bonded Semiconductive Antiferromagnet

Dynamical Jahn‐Teller effect in the first excited

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