One-dimensional Chain Research Articles

Disordered Heisenberg XYZ magnetic chains with exponential correlations: Localization and quantum state transfer

Our study investigates the Quantum State Transfer Protocol within a one-dimensional quantum Heisenberg spin chain model that features exponentially correlated disorder in the spin coupling distribution. We conducted extensive numerical simulations to explore how varying degrees of correlation impact the transfer of quantum states through this model of a quantum channel. Our results demonstrate that the extent of correlation significantly influences quantum communication along the channel. Specifically, we observed that in the strongly correlated regime, quantum communication remains largely unaffected even in large systems. These findings are interpreted in the context of the localization properties inherent to the disordered channel.

Disassembling one-dimensional chains in molybdenum oxides

Abstract The dimensionality of quantum materials strongly affects their physical properties. Although many emergent phenomena, such as charge-density wave and Luttinger liquid behavior, are well understood in one-dimensional (1D) systems, the generalization to explore them in higher dimensional systems is still a challenging task. In this study, we aim to bridge this gap by systematically investigating the crystal and electronic structures of molybdenum-oxide family compounds, where the contexture of 1D chains facilitates rich emergent properties. While the quasi-1D chains in these materials share general similarities, such as the motifs made up of MoO6 octahedrons, they exhibit vast complexity and remarkable tunability. We disassemble the 1D chains in molybdenum oxides with different dimensions and construct effective models to excellently fit their low-energy electronic structures obtained by ab initio calculations. Furthermore, we discuss the implications of such chains on other physical properties of the materials and the practical significance of the effective models. Our work establishes the molybdenum oxides as simple and tunable model systems for studying and manipulating the dimensionality in quantum systems.

Electric-field-induced enhancement of exciton binding energy in one-dimensional phosphorene atomic chain

An electric field normally increases the separation between the electron and hole in an exciton without intrinsic polarization and suppresses their Coulombic interaction, resulting in the reduction of its binding energy. Our study of one-dimensional (1D) excitons in phosphorene atomic chains, by using the exact diagonalization method, however, reveals that an electric field applied along the chain axis actually increases the exciton binding energies. Further analysis shows that the electric field tends to enhance the long-range interaction between the electron and hole while suppressing their short-range interaction by inducing an alternating charge distribution along the atomic chain. The zigzag symmetry is believed to account for this unique excitonic phenomenon in the 1D system.

Feedback-based quantum algorithm inspired by counterdiabatic driving

In recent quantum algorithmic developments, a feedback-based approach has shown promise for preparing quantum many-body system ground states and solving combinatorial optimization problems. This method utilizes quantum Lyapunov control to iteratively construct quantum circuits. Here, we propose a substantial enhancement by implementing a protocol that uses ideas from quantum Lyapunov control and the counterdiabatic driving protocol, a key concept from quantum adiabaticity. Our approach introduces an additional control field inspired by counterdiabatic driving. We apply our algorithm to prepare ground states in one-dimensional quantum Ising spin chains. Comprehensive simulations demonstrate a remarkable acceleration in population transfer to low-energy states within a significantly reduced time frame compared to conventional feedback-based quantum algorithms. This acceleration translates to a reduced quantum circuit depth, a critical metric for potential quantum computer implementation. We validate our algorithm on the IBM cloud computer, highlighting its efficacy in expediting quantum computations for many-body systems and combinatorial optimization problems. Published by the American Physical Society 2024

Hierarchical assembly of Ag40 nanowheel ranging from building blocks to diverse superstructure regulation

Achieving precise and controllable hierarchical self-assembly of functional nanoclusters within crystal lattices to create distinct architectures is of immense significance, yet it creates considerable challenges. Here we successfully synthesized a silver nanowheel Ag40, along with its optically pure enantiomers S-/R-Ag40. Each species possesses an internal nanospace and exhibits host-guest interactions. These structures are constructed from primary building blocks (Ag9). By manipulating the surface anions and guest molecules, the nanowheels function as secondary building blocks, spontaneously organizing into complex double- and triple-helical crystalline superstructures or one-dimensional chains {Ag41}n through conformational matching and diverse noncovalent interactions. Moreover, we demonstrate that the water-mediated complex specifically assembled with uridine monophosphate nucleotides, resulting in chiral assemblies of Ag40 that exhibit chiroptical activity for specific recognition. Our findings provide insights into the efficient construction of assemblies with hollow frameworks and propose strategies for superstructure engineering by manipulating surface motifs.

Multipartite nonlocality spectrum and quantum criticality in one-dimensional quantum chains

Multipartite nonlocality spectrum and quantum criticality in one-dimensional quantum chains

Synthesis, crystal structure, Hirshfeld surface analysis, DFT computations and protein binding efficiency of a 1-D Ni(II) chain derived from a tridentate Schiff base ligand

A new Ni(II)-azido 1-D coordination polymer, [Ni2L2(μ1,1-N3)(μ1,3-N3)]n, was obtained through reaction of 1-[(3-dimethylamino-propylimino)-methyl]-naphthalen-2-ol (HL) and the perchlorate salt of nickel(II) in the presence of pseudohalide azide. X-ray crystallography and spectroscopic experiments (IR and UV-Vis) were used to describe this coordination polymer (CP). Single crystal X-ray studies revealed that the CP is a one-dimensional chain of Ni(II) in which the neighboring dimeric units (triply bridged by di-μ2-phenoxidoand µ1,1-N3) are further connected by μ1,3-azido bridges in a zig-zag fashion. The cooperative participation of N···H hydrogen bonding, π···π stacking and C-H···π interactions occur during crystal packing. A 2-D supramolecular architecture with star-shaped voids results from additional C–H···π stacking interactions. Hirshfeld surface analysis was used to look at the intermolecular interactions. DFT studies were carried out to calculate the HOMO-LUMO band gap of the ligand as well as the coordination polymer. Interaction of the CP with bovine serum albumin (BSA) protein was investigated spectroscopically by absorption and fluorescence titration methods. The result showed that the CP could quench the intrinsic fluorescence of BSA. Fluorescence resonance energy transfer (FRET) studies revealed that energy transfer takes place from BSA to the CP. Cyclic voltammetry of the CP indicated an irreversible cathodic redox couple assigned to Ni(II)/Ni(I).

A pyroxene-based quantum magnet with multiple magnetization plateaus.

Pyroxenes (AMX2O6) consisting of infinite one-dimensional edge-sharing MO6 chains and bridging XO4 tetrahedra are fertile ground for finding quantum materials. Thus, here, we have studied calcium cobalt germanate (CaCoGe2O6) and calcium cobalt silicate (CaCoSi2O6) crystals in depth. Heat capacity data show that the spins in both compounds are dominantly Ising-like, even after being manipulated by high magnetic fields. On cooling below the Néel temperatures, a sharp field-induced transition in magnetization is observed for CaCoGe2O6, while multiple magnetization plateaus beneath the full saturation moment are spotted for CaCoSi2O6. Our analysis shows that these contrasting behaviors potentially arise from the different electron configurations of germanium and silicon, in which the 3d orbitals are filled in the former but empty in the latter, enabling electron hopping. Thus, silicate tetrahedra can aid the interchain superexchange pathway between cobalt(II) ion centers, while germanate ones tend to block it during magnetization.

Temperature-Dependent Supramolecular Isomeric Co-CPs for Luminescence Recognition and Catalytic Oxidation.

Two Co-based supramolecular isomers were synthesized from a fluorinated carboxylic acid ligand under hydrothermal conditions at varying temperatures. Both exhibited similar one-dimensional chain structures while different bending connections of the aromatic rings led to different supramolecular structures, namely CoCP-1 and CoCP-2, respectively. The structural differences of two isomers resulted in discrepant performance with regards to luminescence sensing and catalysis. CoCP-1 demonstrated more significant luminescence quenching activity toward biomarkers 2,6-dipyridinoic acid (DPA) and high vanilloid acid (HVA), which could be distinguished in the presence of Eu3+. The limit of detection (LOD) was found to be as low as 3.4 and 1.3 μM, respectively. The recovery rate of for HVA and DPA was within the range of 89.6-101.2% and 99.7-117.9% in simulated urine and serum, respectively, indicating potential reliability in monitoring these two analytes in real samples. Notably, CoCP-2 exhibited catalytic activity for the oxidation of thioethers to sulfoxides. Our finding here suggests that the coordination conformation of the ligands within supramolecular isomers plays a pivotal role in determining the structure and luminescence sensing/catalysis performance.

Synthesis of two Cd (II)-MOFs and fluorescence sensing of 2, 4, 6-trinitrophenol and anions

Two new Cd (II) metal-organic frameworks (MOFs), {[Cd (L)0.5]·1.2DMF·H2O} n (1) and [Cd(H2L) (1, 2-die)2] n (2) [H4L = [1, 1′:4′, 1′'-terphenyl]-2, 2′', 4, 4′'-tetracarboxylic acid, 1,2-die = 1,2-di(pyridin-4-yl) ethane], have been synthesized under hydro(solvo)thermal conditions and structurally characterized by X-ray single crystal diffraction. 1 is a three-dimensional framework (3D) formed by the connections between layers, whereas 2 is a one-dimensional (1D) chain structure. Fluorescence sensing experiments show that both 1 and 2 can detect 2, 4, 6-trinitrophenol (TNP) and 2 has a lower detection limit. The detection limits of 1 and 2 were 0.18 μmol·L-1 and 0.054 μmol·L-1, respectively. However, their detection of anions is different, 1 can selectively detect MnO4-, and the detection limit is 0.38 μmol·L-1. 2 can selectively detect CrO42-, and the detection limit is 0.84 μmol·L-1. This indicates that different nitrogen-containing ligands have significant effects on the structure and properties of MOFs. In addition, 2 was used for the detection of sulfasalazine (SECT) in aqueous solution, and the detection limit is 0.29 μmol·L-1. Finally, the mechanism of fluorescence quenching was thoroughly investigated.

Enhanced Pair-Density-Wave Vertices in a Bilayer Hubbard Model at Half Filling.

Motivated by the pair-density-wave (PDW) state found in the one-dimensional Kondo-Heisenberg chain, we report on a determinant quantum MonteCarlo study of pair fields for a two-dimensional half-filled Hubbard layer coupled to an itinerant, noninteracting layer with one electron per site. In a specific range of interlayer hopping, the pairing vertex associated with PDW order becomes more attractive than that for uniform d-wave pairing, although both remain subdominant to the leading antiferromagnetic correlations at half filling. Our result sheds light on where one potentially may find a PDW state in such a model.

Topological photon pumping in quantum optical systems

We establish the concept of topological pumping in one-dimensional systems with long-range couplings and apply it to the transport of a photon in quantum optical systems. In our theoretical investigation, we introduce an extended version of the Rice-Mele model with all-to-all couplings. By analyzing its properties, we identify the general conditions for topological pumping and theoretically and numerically demonstrate topologically protected and dispersionless transport of a photon on a one-dimensional emitter chain. As concrete examples, we investigate three different popular quantum optics platforms, namely Ryd-berg atom lattices, dense lattices of atoms excited to low-lying electronic states, and atoms coupled to waveguides, using experimentally relevant parameters. We observe that despite the long-ranged character of the dipole-dipole interactions, topological pumping facilitates the transport of a photon with a fidelity per cycle which can reach 99.9%. Moreover, we find that the photon pumping process remains topologically protected against local disorder in the coupling parameters.

Two mercury(II) halide coordination polymers with efficient photoluminescence

Two coordination polymers (CPs), [Hg(Bpbp)X2]n (X = Br (1), I (2), Bpbp = 4,4′-bis(4-pyridyl)-biphenyl), were synthesized via solvothermal synthesis methods, and were further fully characterized by single crystal X-ray diffraction, powder X-ray diffraction, elemental analyses, FT-IR spectroscopy, and thermogravimetric analyses. The two CPs exhibit similar one-dimensional zigzag chain structures constructed by Bpbp ligand connecting Hg(II) cations with halide ions as terminal ligands, while the zigzag chains show different configurations, symmetries and packing modes. The results of photoluminescence experiments and DFT calculations indicate that both the halide anions and conjugated Bpbp ligands show important roles in the emission process of CPs, and halide anions may tune the luminescence properties of CPs.

Synthesis of low-dimensional metal halide CsAgCl2 for X-ray scintillation applications

Low-dimensional metal halides, which possess efficient luminescent properties, have garnered significant interest in the fields of optoelectronics and radiation detection. This study introduces novel lead-free silver-based metal halide material, CsAgCl2 microcrystals (MCs). These MCs have a one-dimensional atomic chain structure and a unique [AgCl5]4- tetragonal shared triangular configuration. CsAgCl2 MCs exhibit excellent performance as X-ray scintillators due to their bright broadband yellow emission and fast decay time in the microsecond range. The large Stokes shift of 350 nm is produced by self-trapped exciton emission. In X-ray scintillation applications, CsAgCl2 MCs demonstrate a high light yield of 13280 photons/MeV and a wide range of linear scintillation response. It is noteworthy that the CsAgCl2 MCs maintain good stability under both atmospheric conditions and continuous X-ray irradiation. The sample was used in an X-ray imaging screen, which clearly presented the X-ray projection image of a wooden stick. As a result, this research not only contributes to the collection of lead-free metal halide scintillators but also indicates that CsAgCl2 MCs have a wide range of future applications and potential in areas such as medical imaging, scientific research, and diagnostic and detection technologies.

Interplay of Magnetic Interactions and External Fields on Entanglement in the One-Dimensional Heisenberg Chain

Interplay of Magnetic Interactions and External Fields on Entanglement in the One-Dimensional Heisenberg Chain

Theoretical Description of Pump-Probe Experiments in Charge-Density-Wave Materials out to Long Times

We describe coupled nonequilibrium electron-phonon systems semiclassically—Ehrenfest dynamics for the phonons and quantum mechanics for the electrons—using a classical Monte Carlo approach that determines the nonequilibrium response to a large pump field. The semiclassical approach is expected to be accurate, because the phonons are excited to average energies much higher than the phonon frequency, eliminating the need for a quantum description. The numerical efficiency of this method allows us to perform a self-consistent time evolution out to very long times (tens of picoseconds), enabling us to model pump-probe experiments of a charge-density-wave (CDW) material. Our system is a half-filled, one-dimensional (1D) Holstein chain that exhibits CDW ordering due to a Peierls transition. The chain is subjected to a time-dependent electromagnetic pump field that excites it out of equilibrium, and then a second probe pulse is applied after a time delay. By evolving the system to long times, we capture the complete process of lattice excitation and subsequent relaxation to a new equilibrium, due to an exchange of energy between the electrons and the lattice, leading to lattice relaxation at finite temperatures. We employ an indirect (impulsive) driving mechanism of the lattice by the pump pulse due to the direct driving of the electrons. We identify two driving regimes, where the pump can either cause small perturbations or completely invert the initial CDW order. Our work successfully describes the ringing of the amplitude mode in CDW systems that has long been seen in experiment but never successfully explained by microscopic theory. We also describe the fluence-dependent crossover that inverts the CDW order parameter and changes the phonon dynamics. Finally, we illustrate how this method can examine a number of different types of experiments including photoemission, x-ray diffraction, and two-dimensional (2D) spectroscopy. Published by the American Physical Society 2024

Active fluctuations in the harmonic chain: phonons, entropons and velocity correlations

Non-equilibrium random fluctuations of a non-thermal nature are a defining feature of active matter. In this work, we study the collective excitations of active systems at high density, focusing on a one-dimensional chain of elastically coupled inertial particles, where activity is modeled by an Ornstein–Uhlenbeck process. The excitation spectrum reveals two types of fluctuations: thermally excited phonons, analogous to those in passive crystals, and entropons, which are associated with entropy production due to active forces. These fluctuations exhibit distinct properties: only entropons generate spatial velocity correlations and violate the standard fluctuation-response relation. We derive exact expressions for equal-time velocity and displacement correlations, as well as for the structure factor, identifying the contributions from both phonons and entropons. Finally, we explore the dynamical properties of these excitations through steady-state two-time correlations, such as the intermediate scattering function and mean-square displacement. Both phonon and entropon fluctuations are characterized by a long-wavelength overdamped regime and a short-wavelength underdamped regime. In the large persistence case, entropons decay more slowly than phonons, and activity generally suppresses the oscillations typical of the underdamped regime.

On the kinetic temperature of a one-dimensional crystal on the long-time scale

We investigate the dynamics of the kinetic temperature of a finite one-dimensional harmonic chain, the evolution of which is initiated by a thermal shock. We demonstrate that the kinetic temperature returns arbitrarily close to its initial state (the one immediately following the thermal shock) infinitely many times, and we give an estimate for the time elapsed until the recurrence. This assertion is closely related to the Poincare recurrence theorem and we discuss their relation. To estimate the recurrence time we use its averaging along system’s trajectory and provide a rigorous mathematical definition of the mean recurrence time. It turns out that the mean recurrence time exponentially increases with the number of particles in the chain. A connection is established between this problem and the local theorems of large deviations theory.Previous studies have shown that in such a one-dimensional harmonic chain, at times of order N, a thermal echo phenomenon is observed — a sharp increase in the amplitude of kinetic temperature fluctuations. In the present work, we give a rigorous mathematical formulation to this phenomenon and estimate the amplitude of the fluctuations.The research is funded by the Ministry of Science and Higher Education of the Russian Federation within the framework of the Research Center of World-Class Program: Advanced Digital Technologies (agreement №075-15-2020-311 dated 04.20.2022).

Theoretical Study on the Correlation between Open-Shell Electronic Structures and Third-Order Nonlinear Optical Properties in One-Dimensional Chains of π-Radicals.

This paper theoretically investigated the correlation between the open-shell electronic structure and third-order nonlinear optical (NLO) properties of one-dimensional (1D) stacked chains of π-radicals. By employing the finite N-mer models consisting of methyl or phenalenyl radicals with different stacking distances, we evaluated the average and standard deviation of diradical characters yi for N-mer models of π-radicals (yav and ySD). Then, we estimated these diradical characters at the limit of N → ∞. These y-based indices were helpful in discussing the correlation between the open-shell electronic structures and the second hyperpolarizability per dimer at the limit N → ∞, γ∞ for the 1D chains with stacking distance alternation (SDA). The calculated γ∞ values and the polymer/dimer ratio γ∞/γ(N = 2) were enhanced significantly when both the stacking distance and SDA are small. We also found that the spin-unrestricted long-range-corrected (LC-)UBLYP method with the range-separating parameter μ = 0.47 bohr-1 well reproduced the trend of γ∞ of this type of 1D chain estimated at the spin-unrestricted coupled-cluster levels. The present study is expected to contribute to establishing the design guidelines for future high-performance open-shell molecular NLO materials.

Anchoring Catalytic Metal Nodes within a Single-Crystalline Pyrazolate Metal-Organic Framework for Efficient Heterogeneous Catalysis.

The synthesis of single-crystalline and robust pyrazolate metal-organic frameworks (Pz-MOFs) capable of facilitating challenging organic transformations is fundamentally significant in catalysis. Here we demonstrate a metal-node-based catalytic site anchoring strategy by synthesizing a single-crystalline and robust Pz-MOF (PCN-1004). PCN-1004 features one-dimensional (1D) copper-Pz chains interconnected by well-organized ligands, forming a porous three-dimensional (3D) network with two types of 1D open channels. Notably, PCN-1004 displays exceptional stability in aqueous solutions across a broad pH range (1 to 14), attributed to the robust copper-Pz coordination bonds. Significantly, PCN-1004 functions as an outstanding catalyst in cross dehydrogenative coupling reactions for constructing C-O/C-S bonds, even in the absence of directing groups, achieving yields of up to ~99%, with long cycle lives and high substrate compatibility. PCN-1004 outperforms all previously reported porphyrin-based homogeneous and heterogeneous catalysts. Control experiments and computations elucidate the pivotal catalytic role of the copper-Pz chains and reveal a free radical pathway for the reaction. This work not only demonstrates the successful implementation of a metal-node-based catalytic site anchoring strategy for the efficient catalysis of challenging organic transformations but also highlights the synergistic effect of a robust framework, 1D open channels, and active sites in enhancing catalytic efficiency within MOFs.