Quantum Tunneling Research Articles

Machine Learning-Assisted Direct RNA Sequencing with Epigenetic RNA Modification Detection via Quantum Tunneling.

RNA sequence information holds immense potential as a drug target for diagnosing various RNA-mediated diseases and viral/bacterial infections. Massively parallel complementary DNA (c-DNA) sequencing helps but results in a loss of valuable information about RNA modifications, which are often associated with cancer evolution. Herein, we report machine learning (ML)-assisted high throughput RNA sequencing with inherent RNA modification detection using a single-molecule, long-read, and label-free quantum tunneling approach. The ML tools achieve classification accuracy as high as 100% in decoding RNA and 98% for decoding both RNA and RNA modifications simultaneously. The relationships between input features and target values have been well examined through Shapley additive explanations. Furthermore, transmission and sensitivity readouts enable the recognition of RNA and its modifications with good selectivity and sensitivity. Our approach represents a starting point for ML-assisted direct RNA sequencing that can potentially decode RNA and its epigenetic modifications at the molecular level.

Short Didysprosium Covalent Bond Enables High Magnetization Blocking Temperature of a Direct 4f-4f Coupled Dinuclear Single-Molecule Magnet.

Coupling two magnetic anisotropic lanthanide ions via a direct covalent bond is an effective way to realize high magnetization blocking temperature of single-molecule magnets (SMMs) by suppressing quantum tunneling of magnetization (QTM), whereas so far only single-electron lanthanide-lanthanide bonds with relatively large bond distances are stabilized in which coupling between lanthanide and the single electron dominates over weak direct 4f-4f coupling. Herein, we report for the first time synthesis of short Dy(II)-Dy(II) single bond (3.61 Å) confined inside a carbon cage in the form of an endohedral metallofullerene Dy2@C82. Such a direct Dy(II)-Dy(II) covalent bond renders a strong Dy-Dy antiferromagnetic coupling that effectively quenches QTM at zero magnetic field, thus opening up magnetic hysteresis up to 25 K using a field sweep rate of 25 Oe/s, concomitant with a high 100 s magnetization blocking temperature (TB,100s) of 27.2 K.

Modification entropy of Kerr–Sen-like black hole in Lorentz-breaking bumblebee gravity

The Lorentz symmetry breaking theory not only affects the space–time background but also the dynamic behavior of bosons and fermions in curved space–time. Therefore, the Lorentz symmetry breaking theory will affect the quantum tunneling rate, Hawking temperature, black hole entropy, and other physical quantities of black holes. According to the modification of the space–time background and the modification of the particle dynamic equations, the quantum tunneling radiation of the Kerr–Sen-like black hole in bumblebee gravitational theory and its related contents are deeply studied. The research methods and a series of new results obtained in this paper are discussed. This makes the research methods and conclusions in this paper of more astrophysical significance and reference value.

Path-dependent thermal rate constants: The case of the combustion reaction between methyl hexanoate and hydrogen atom

This work uses the multipath canonical variational theory with small curvature tunneling (MP-CVT/SCT) to calculate the thermal rate constants for the hydrogen abstraction reaction on the α carbon of methyl hexanoate by H-atom. In the conformational search, 233 indistinguishable conformers for MHEX and TSα were located. In the MP-CVT/SCT approach, the recrossing and quantum tunneling effects were incorporated into the rate constants by constructing the individual reaction paths from the jth transition state. The efficiency of truncation on the multistructural rovibrational partition functions and reactive paths and their impact on the thermal rate constants were also evaluated. The torsion over the ▪ group (ϕ5) produces unstable structures, and the reactive paths associated with them do not contribute to the magnitude of MP-CVT/SCT rate coefficients. Additionally, we concluded that rate constants generated from small sets of conformations have a precision of up to 90%, compared to considering all paths.

Simulation Analysis of Factors Affecting the Quantum Tunneling Effect in 1D Double Potential Barriers Structures

The working principle of a large number of modern scientific equipment has been applied to the quantum tunneling effect. Although the explanations for the relevant principles of this effect are clarified, the calculation process is very complex and difficult to understand. Previous studies combine specific applications without theoretical model references. This study adopts the method of using the time-independent Schrodinger equation to solve the wave function, which is more convenient to obtain the expression of transmission probability. Then, one discusses the relationship between transmission probability and potential barrier width, potential barrier spacing, and incident particle energy. The experimental results show that the transmission probability decreases exponentially from 1 to 0 as the potential barrier width gradually increases. As the potential barrier width increases, the transmission probability exhibits a clear periodic oscillation relationship, the oscillation period remains unchanged, and this paper derives the relationship between the oscillation period and the potential barrier width. As the incident energy of particles gradually increases, the transmission probability exhibits periodic changes, and the minimum value of transmission probability increases with the periodic changes. Based on the analysis, the smaller the potential barrier width, the greater the incident energy, and the more likely quantum tunneling occurs.

Non-equilibrium quantum domain reconfiguration dynamics in a two-dimensional electronic crystal and a quantum annealer

Relaxation dynamics of complex many-body quantum systems trapped into metastable states is a very active field of research from both the theoretical and experimental point of view with implications in a wide array of topics from macroscopic quantum tunnelling and nucleosynthesis to non-equilibrium superconductivity and energy-efficient memory devices. In this work, we investigate quantum domain reconfiguration dynamics in the electronic superlattice of a quantum material using time-resolved scanning tunneling microscopy and unveil a crossover from temperature to noisy quantum fluctuation dominated dynamics. The process is modeled using a programmable superconducting quantum annealer in which qubit interconnections correspond directly to the microscopic interactions between electrons in the quantum material. Crucially, the dynamics of both the experiment and quantum simulation is driven by spectrally similar pink noise. We find that the simulations reproduce the emergent time evolution and temperature dependence of the experimentally observed electronic domain dynamics.

Nucleoside Cation Radicals: Generation, Radical-Induced Hydrogen Atom Migrations, and Ribose Ring Cleavage in the Gas Phase.

Nucleoside ions that were furnished on ribose with a 2'-O-acetyl radical group were generated in the gas phase by multistep collision-induced dissociation of precursor ions tagged with radical initiator groups, and their chemistry was investigated in the gas phase. 2'-O-Acetyladenosine cation radicals were found to undergo hydrogen transfer to the acetoxyl radical from the ribose ring positions that were elucidated using specific deuterium labeling of 1'-H, 2'-H, and 4'-H and in the N-H and O-H exchangeable positions, favoring 4'-H transfer. Ion structures and transition-state energies were calculated by a combination of Born-Oppenheimer molecular dynamics and density functional theory and used to obtain unimolecular rate constants for competitive hydrogen transfer and loss of the acetoxyl radical. Migrations to the acetoxyl radical of ribose hydrogens 1'-H, 2'-H, 3'-H, and 4'-H were all exothermic, but product formation was kinetically controlled. Both Rice-Ramsperger-Kassel-Marcus (RRKM) and transition-state theory (TST) calculations indicated preferential migration of 4'-H in a qualitative agreement with the deuterium labeling results. The hydrogen migrations displayed substantial isotope effects that along with quantum tunneling affected the relative rate constants and reaction branching ratios. UV-vis action spectroscopy indicated that the cation radicals from 2'-O-acetyladenosine consisted of a mixture of isomers. Radical-driven dissociations were also observed for protonated guanosine, cytosine, and thymidine conjugates. However, for those nucleoside ions and cation radicals, the dissociations were dominated by the loss of the nucleobase or formation of protonated nucleobase ions.

Cobalt(II) Single-Ion Magnet Coordinated by Double Deprotonation of 2,2'-Bipyridine-6,6'-diol Ligands.

In this study, we synthesized a new Co(II) complex, [NMe4]2[Co(bpyO2)2] (1), using deprotonated 2,2'-bipyridine-6,6'-diol ligands (bpyO2 2-). This compound exhibits a significant zero-field splitting (D) value. The far-infrared magneto spectroscopy and high-frequency and field electron paramagnetic resonance (HFEPR) measurements indicated that compound 1 possesses D = -54.8 cm-1 and E ∼ 0 cm-1. These findings were subsequently confirmed by other experimental data, including DC magnetic susceptibilities and variable temperature and variable magnetic field reduced magnetizations. Additionally, we conducted a series of AC magnetic susceptibility measurements to investigate the kinetics of magnetization relaxation. Below 6.6 K and under zero external magnetic field, fast quantum tunneling of magnetization (QTM) dominates (∼570 Hz), and temperature-independent out-of-phase signals are observed. Above 8.1 K, temperature-dependent behavior is observed. Furthermore, we examined the AC magnetic susceptibility behavior under external magnetic fields ranging from 300 to 4000 G. The effect of QTM is significantly reduced in the presence of an external magnetic field. Temperature-dependent behavior is primarily governed by Raman relaxation. Through structural analysis of compound 1 and a series of pure nitrogen-coordinated single-ion magnets (SIMs), we propose that the oxo substituents from the double-deprotonated form of the 2,2'-bipyridine-6,6'-diol ligands donate their negative charge to the pyridine ring, forming amido anion sites. This triggers a more pronounced out-of-phase signal than that observed in pure pyridine-coordinated compounds. Moreover, we observed intermolecular interactions, including intermolecular hydrogen bonding, which, to some extent, influenced the slow relaxation of molecules. Therefore, we speculate that the slow relaxation phenomenon of compound 1 may be attributed to the combination of oxo back-donating effects and intermolecular interactions.

Nonstatistical Unimolecular Decay of the CH2OO Criegee Intermediate in the Tunneling Regime.

Unimolecular decay of the formaldehyde oxide (CH2OO) Criegee intermediate proceeds via a 1,3 ring-closure pathway to dioxirane and subsequent rearrangement and/or dissociation to many products including hydroxyl (OH) radicals that are detected. Vibrational activation of jet-cooled CH2OO with two quanta of CH stretch (17-18 kcal mol-1) leads to unimolecular decay at an energy significantly below the transition state barrier of 19.46 ± 0.25 kcal mol-1, refined utilizing a high-level electronic structure method HEAT-345(Q)Λ. The observed unimolecular decay rate of 1.6 ± 0.4 × 106 s-1 is 2 orders of magnitude slower than that predicted by statistical unimolecular reaction theory using several different models for quantum mechanical tunneling. The nonstatistical behavior originates from excitation of a CH stretch vibration that is orthogonal to the heavy atom motions along the reaction coordinate and slow intramolecular vibrational energy redistribution due to the sparse density of states.

The slopes of sub-barrier heavy-ion fusion excitation functions shed light on the dynamics of quantum tunnelling

Quantum tunnelling plays a crucial role in heavy-ion fusion reactions at sub-barrier energies, especially in the context of nuclear physics and astrophysics. The nuclear structure of the colliding nuclei and nucleon transfer processes represent intrinsic degrees of freedom. They are coupled to the relative ion motion and, in general, increase the probability of tunnelling. The influence of couplings to nucleon transfer channels relatively to inelastic excitations, on heavy-ion fusion cross sections, is one of the still open problems in this field. We present a new analysis of several systems, based on the combined observation of the energy-weighted excitation functions Eσ\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$E\\sigma $$\\end{document} in relation to their first energy derivatives d(Eσ)/dE\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$d(E\\sigma )/dE$$\\end{document}. The relation between d(Eσ)/dE\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$d(E\\sigma )/dE$$\\end{document} and Eσ\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$E\\sigma $$\\end{document} removes the basic differences due to the varying Coulomb barrier when comparing different systems. We show that, depending on the nuclear structure and/or the presence of strong transfer channels, this representation reveals characteristic features below the barrier. The possible presence of cross section oscillations makes this analysis less clear for light- or medium-light systems.

Advantages of AlGaN Tunnel Junction in N-Polar 284 nm Ultraviolet-B Light Emitting Diode

Smart, low cost and environmentally safe aluminum gallium nitride (AlGaN)-based ultraviolet-B light-emitting diodes (UV-B LEDs) are promising in real-world applications including medical as well as agricultural sciences. Higher efficiency droops, low hole injection efficiency, and high operating voltage are the key problems that AlGaN-based UV-B LEDs are facing. In this work, a smart and clean AlGaN-based UV-B LED at 284 nm emission wavelength has been studied. Here an approach is presented to electrically operate the quantum tunnelling probability by exploiting the transported carriers at the interface of p-AlGaN/n-AlGaN/n++-AlGaN tunnel junction (TJ) with moderate Si and Mg-doping levels and optimized thickness with the help of simulation study. The simulation results show that the Augur recombination rate is successfully suppressed and quite a high radiative recombination rate is achieved in the 284 nm N-polar AlGaN-based TJ UV-B LEDs, which is attributed to the improved hole injection toward the MQWs when compared to C-LED (conventional-LED). It is found that C-LED has a maximum IQE (internal quantum efficiency) of 40% under 200 A cm−2 injection current with an efficiency drop of 15%, while the TJ-LED has a maximum IQE of 93% with an efficiency droop of 0%. In addition, TJ-based AlGaN LED emitted power has been improved by 6 times compared to the C-LED structure. The emitted powers of TJ-LED increase linearly under varying current densities, whereas in the case of C-LED, the emitted power changes nonlinearly under varying current densities. This is attributed to the lower Augur recombination rate in the MQWs of N-AlGaN-based TJ UV-B LED. The operating voltages were reduced from 5.2 V to 4.1 V under 200 mA operation, which is attributed to the thickness and doping optimization in TJ and better selection of relatively lower Al-content in the contact layer. N-polar AlGaN-based TJ is explored for UV-B LEDs and the demonstrated work opens the door to epitaxial growth of high-performance UV emitters in MOCVD and MBE for a plethora of biomedical applications.

A resilient type-III broken gap Ga2O3/SiC van der Waals heterogeneous bilayer with band-to-band tunneling effect and tunable electronic property

The potential of van der Waals (vdW) heterostructure to incorporate the outstanding features of stacked materials to meet a variety of application requirements has drawn considerable attention. Due to the unique quantum tunneling mechanisms, a type-III broken-gap obtained from vdW heterostructure is a promising design strategy for tunneling field-effect transistors. Herein, a unique Ga2O3/SiC vdW bilayer heterostructure with inherent type-III broken gap band alignment has been revealed through first-principles calculation. The underlying physical mechanism to form the broken gap band alignment is thoroughly studied. Due to the overlapping band structures, a tunneling window of 0.609 eV has been created, which enables the charges to tunnel from the VBM of the SiC layer to the CBM of the Ga2O3 layer and fulfills the required condition for band-to-band tunneling. External electric field and strain can be applied to tailor the electronic behavior of the bilayer heterostructure. Positive external electric field and compressive vertical strain enlarge the tunneling window and enhance the band-to-band tunneling (BTBT) scheme while negative electric field and tensile vertical strain shorten the BTBT window. Under external electric field as well as vertical and biaxial strain, the Ga2O3/SiC vdW hetero-bilayer maintains the type-III band alignment, revealing its capability to tolerate the external electric field and strain with resilience. All these results provide a compelling platform of the Ga2O3/SiC vdW bilayer to design high performance tunneling field effect transistor.

Small polaron hopping and tunneling transport in Maxwell–Wagner relaxation dominated Al2O3/TiO2 subnanometric laminates

Maxwell–Wagner relaxation dominated Al2O3/TiO2 nanolaminates (ATA NLs) have recently demonstrated their potential for high-density energy storage applications. In this report, we have unraveled the defect-mediated transport mechanisms prevailing in Al2O3/TiO2 sub-nanometric laminates. Temperature-dependent ac conductivity measurements revealed the signature of small polaron hopping in TiO2 active layers and trap-assisted tunneling transport through Al2O3 barrier layers, which was corroborated by resonant photoelectron spectroscopy and temperature-dependent current–voltage measurement. The polaronic defect states, found ∼1 eV below the Fermi level, served as the hopping centers and leakage paths for current. The signature of quantum tunneling transport and the negative differential conductance observed toward higher electric field was attributed to the splitting of delocalized minibands. These transport properties of Al2O3/TiO2 nanolaminates will help in tailoring these materials for next-generation storage capacitors.

Symmetry relationship of quantum tunneling and its applications

Symmetry relationship of quantum tunneling and its applications

Exact prime density reproduced through resonant tunneling across a double barrier system

A solid-state experiment based on quantum tunneling is proposed to reproduce the natural numbers and prime numbers as resonant tunneling energies in a double barrier system (DBS). For getting the prime numbers as eigenvalues the well potential is considered as the superposition of a smooth potential which is estimated using a semi-classical approach and a weak local fluctuating potential. We use the transfer matrix approach and finite element method by taking only the smooth part of the potential to obtain resonant energies which reproduces the local average prime density and the local average prime gap exactly. The methodology when applied to a quadratic potential of the well, produces whole numbers as eigenvalues except for a constant zero-point energy —the energy levels of a simple harmonic oscillator.

Low-temperature magnetism of Ln2Ba (Ln = Nd, Er, Ho) furoate-based polymeric chains: Slow relaxation, magnetic anisotropy and interactions

The synthesis, structure and magnetothermal properties of three new lanthanide 1D polymeric complexes, {[Ln2Ba(α-fur)8(H2O)4]}n for Ln = Nd (1), Er (2) and {[Ho2Ba(α-fur)8(H2O)4]⋅2H2O}n (3), based on carboxylic α-fur = C4H3OCOO ligands is reported. The α-furoate ligands consolidate zigzag chains formed by Ln2 dimers separated by Ba ions. Ab initio calculations, in combination with the fit of experimental static magnetization and heat capacity, predict the magnetic ground state, energy levels and magnetic interactions in these heteronuclear nanomagnets. Nd2Ba (1) presents two different coordination sites for Nd, with an orthorhombic magnetic ground state. Nd ions are coupled along the chain through a weak antiferromagnetic (AF) interaction J″/kB = −0.08 K. Er(III) ions in Er2Ba (2) present a highly axial ground state, forming magnetic dimers with an interaction of J′/kB = −8.6 K, while interdimer coupling along the chain is J″/kB = −0.28 K. The Ho2Ba (3) complex consists of a highly anisotropic quasi-doublet with a ΔHo/kB = 0.7 K gap. Non-Kramers Ho ions form magnetic dimers within the Ho2Ba cluster, coupled by an AF intradimer interaction J′/kB = −2.5 K. The three complexes exhibit in-field slow relaxation of the magnetization: 1 relaxes through an Orbach process at high temperatures [Ueff/kB = 60(1) K] evolving to quantum tunneling below 3 K [τQT = 0.05(1) s]; 2 exhibits a rapid Orbach-like process [τ0 = 8(6)⋅10–8 s and Ueff/kB = 10(2) K] and 3 shows a direct process [τ = 0.4(1) s].

The paradigm of magnetic molecule in quantum matter: Slow molecular spin relaxation

The quantum nature of single-ion magnets, single-molecule magnets, and single-chain magnets has been manifested among other phenomena by magnetic hysteresis due to slow spin relaxation, competing with fast quantum tunneling at low temperatures. Slow spin relaxation, described by Arrhenius-type law with the effective barrier energies Ueff = 50 cm–1, was discovered 3 decades ago in paramagnetic Mn12-acetate complex of oxy-bridged mixed-valence manganese ions, below the blocking temperature TB = 3 K. In contrast to common magnetic materials, it is governed primarily by magnetic anisotropy, set by zero-splitting of spin states of a magnetic ion in a field of ligands, and spin-lattice coupling. The emerging studies on the border of coordination chemistry, physics of spin systems with reduced dimensionality, and nanotechnologies, were performed in search of routes for enhancement of Ueff and TB characteristics, in line with increase of operation temperature and quantum correlation time, mandatory for quantum applications. The best results with TB ∼ 80 K and Ueff ∼ 1261 cm–1, were obtained for DyIII single-ion magnet, so far. Numerous excellent research and review articles address particular activities behind this achievement. It follows, that present challenges are dictated by the rational development of novel, smart magnetic molecules, featured by butterfly cores, cyano-bridges, 2D metal-organic frameworks, and metal-free graphene nanoclusters, as well as stable free radicals, magnetized by spare electrons. These species are briefly considered here with respect to the unique experience of international collaborative activity, established by Prof. Juan Bartolomé.

Precision Basecalling of Single DNA Nucleotide from Overlapped Transmission Readouts with Machine Learning Aided Solid-State Nanogap.

DNA sequencing with the quantum tunneling technique heralds a paradigm shift in genetic analysis, promising rapid and accurate identification for diverging applications ranging from personalized medicine to security issues. However, the widespread distribution of molecular conductance, conduction orbital alignment for resonant transport, and decoding crisscrossing conductance signals of isomorphic nucleotides have been persistent experimental hurdles for swift and precise identification. Herein, we have reported a machine learning (ML)-driven quantum tunneling study with solid-state model nanogap to determine nucleotides at single-base resolution. The optimized ML basecaller has demonstrated a high predictive basecalling accuracy of all four nucleotides from seven distinct data pools, each containing complex transmission readouts of their different dynamic conformations. ML classification of quaternary, ternary, and binary nucleotide combinations is also performed with high precision, sensitivity, and F1 score. ML explainability unravels the evidence of how extracted normalized features within overlapped nucleotide signals contribute to classification improvement. Moreover, electronic fingerprints, conductance sensitivity, and current readout analysis of nucleotides have promised practical applicability with significant sensitivity and distinguishability. Through this ML approach, our study pushes the boundaries of quantum sequencing by highlighting the effectiveness of single nucleotide basecalling with promising implications for advancing genomics and molecular diagnostics.

High-Temperature Anomalous Metal States in Iron-Based Interface Superconductors.

The nature of the anomalous metal state has been a major puzzle in condensed matter physics for more than three decades. Here, we report systematic investigation and modulation of the anomalous metal states in high-temperature interface superconductor FeSe films on SrTiO_{3} substrate. Remarkably, under zero magnetic field, the anomalous metal state persists up to 20K in pristine FeSe films, an exceptionally high temperature standing out from previous observations. In stark contrast, for the FeSe films with nanohole arrays, the characteristic temperature of the anomalous metal state is considerably reduced. We demonstrate that the observed anomalous metal states originate from the quantum tunneling of vortices adjusted by the Ohmic dissipation. Our work offers a perspective for understanding the origin and modulation of the anomalous metal states in two-dimensional bosonic systems.

Quantum tunnelling and thermally driven transitions in a double-well potential at finite temperature

We explore dissipative quantum tunnelling, a phenomenon central to various physical and chemical processes, utilizing a model based on a double-well potential. This paper aims to bridge gaps in understanding the crossover from thermal activation to quantum tunnelling, a domain still shrouded in mystery despite extensive research. By numerically investigating a model derived from Caldeira–Leggett’s work on quantum Brownian motion, examining both Lindblad and stochastic Schrödinger dynamics, we offer new insights into the transition states in the crossover region. Contrary to a common belief that temperature strongly dampens all quantum effects, our findings reveal that under certain conditions temperature instead alters the nature of tunnelling from a deterministic and periodic process to a stochastic yet still very quantum phenomenon. This underscores the profound influence of quantum effects on transition rates and the critical role of temperature in modulating tunnelling behaviours. Additionally, we introduce a new model for quantum Brownian motion that takes Lindblad form and is formulated as a modification of the widely known model found in Breuer and Petruccione. In our approach, we remove the zero-temperature singularity resulting in a better description of low-temperature quantum Brownian motion near a potential minima. Despite these advancements, we recognize persistent challenges in accurately simulating the dynamics at extremely low temperatures for arbitrary potentials, particularly those that cannot be closely approximated locally by a quadratic function.