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At least 253 records · Page 14

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DOE OSTI2021

Controlled Single-Electron Transfer via Metal–Ligand Cooperativity Drives Divergent Nickel-Electrocatalyzed Radical Pathways

Electrocatalysis enables the construction of C-C bonds under mild conditions via controlled formation of carbon-centered radicals. For sequences initiated by alkyl halide reduction, coordinatively unsaturated Ni complexes commonly serve as single-electron transfer agents, giving rise to the foundational question of whether outer- or inner-sphere electron transfer oxidative addition prevails in redox mediation. Indeed, rational design of electrochemical processes requires the discrimination of these two electron transfer pathways, as they can have outsized effects on the rate of substrate bond activation and thus impact radical generation rates and downstream product selectivities. We present results from combined synthetic, electroanalytical, and computational studies that examine the mechanistic differences of single electron transfer to alkyl halides imparted by Ni metal-ligand cooperativity. Electrogenerated reduced Ni species, stabilized by delocalized spin density onto a redox-active tpyPY2Me polypyridyl ligand, activates alkyl iodides via outer-sphere electron transfer, allowing for the selective activation of alkyl iodide substrates over halogen atom donors and the controlled generation and sequestration of electrogenerated radicals. In contrast, the Ni complex possessing a redox-innocent pentapyridine congener activates the substrates in an inner-sphere fashion owning to a purely metal-localized spin, thereby activating both substrates and halogen atom donors in an indiscriminate fashion, generating a high concentration of radicals and leading to unproductive dimerization. Overall, our data establish that controlled electron transfer via Ni-ligand cooperativity can be used to limit undesired radical recombination products and promote selective radical processes in electrochemical environments, providing a generalizable framework for designing redox mediators with distinct rate and potential requirements.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Nickel‐Based Single‐Molecule Catalysts with Synergistic Geometric Transition and Magnetic Field‐Assisted Spin Selection Outperform RuO 2 for Oxygen Evolution

Overcoming slow kinetics and high overpotential in electrocatalytic oxygen evolution reaction (OER) requires innovative catalysts and approaches that transcend the scaling relationship between binding energies for intermediates and catalyst surfaces. Inorganic complexes provide unique, customizable geometries, which can help enhance their efficiencies. However, they are unstable and susceptible to chemical reaction under extreme pH conditions. Immobilizing complexes on substrates creates single‐molecule catalysts (SMCs) with functional similarities to single‐atom catalysts (SACs). Here, in this work, an efficient SMC, composed of dichloro(1,3‐bis(diphenylphosphino)propane) nickel [NiCl 2 dppp] anchored to a graphene acid (GA), is presented. This SMC surpasses ruthenium‐based OER benchmarks, exhibiting an ultra‐low onset and overpotential at 10 mAcm −2 when exposed to a static magnetic field. Comprehensive experimental and theoretical analyses imply that an interfacial charge transfer from the Ni center in NiCl 2 dppp to GA enhances the OER activity. Spectroscopic investigations reveal an in situ geometrical transformation of the complex and the formation of a paramagnetic Ni center, which under a magnetic field, enables spin‐selective electron transfer, resulting in enhanced OER performance. The results highlight the significance of in situ geometric transformations in SMCs and underline the potential of an external magnetic field to enhance OER performance at a single‐molecule level.

in situ geometrical changes↗

DOE OSTI2022

Ultrafast signatures of spin and orbital order in antiferromagnetic α-Sr2CrO4

Abstract The antiferromagnetic Mott insulator α -Sr 2 CrO 4 possesses multiple spin and orbital ordered phases, but their unique interplay is still relatively unexplored. Here, we used femtosecond optical spectroscopy to study ultrafast spin and orbital ordering dynamics in α -Sr 2 CrO 4 through their non-equilibrium response to photoexcitation. By varying the pump photon energy, we selectively drove inter-site spin hopping between neighboring Cr t 2 g orbitals and charge transfer-type transitions between oxygen 2 p and Cr e g orbitals. The resulting transient reflectivity dynamics revealed temperature-dependent anomalies across the Néel temperature for spin ordering as well as the transition temperatures linked to different types of orbital order. Our results reveal distinct relaxation timescales for spin and orbital orders in α -Sr 2 CrO 4 and provide experimental evidence for the phase transition at T O , possibly related to antiferro-type orbital ordering.

36 MATERIALS SCIENCE↗

NASA NTRS2004

Photon momentum transfer plane for asteroid, meteoroid, and comet orbit shaping

A spacecraft docks with a spinning and/or rotating asteroid, meteoroid, comet, or other space object, utilizing a tether shaped in a loop and utilizing subvehicles appropriately to control loop instabilities. The loop is positioned about a portion of the asteroid and retracted thereby docking the spacecraft to the asteroid, meteoroid, comet, or other space object. A deployable rigidized, photon momentum transfer plane of sufficient thickness may then be inflated and filled with foam. This plane has a reflective surface that assists in generating a larger momentum from impinging photons. This plane may also be moved relative to the spacecraft to alter the forces acting on it, and thus on the asteroid, meteoroid, comet, or other space object to which it is attached. In general, these forces may be utilized, over time, to alter the orbits of asteroids, meteoroids, comets, or other space objects. Sensors and communication equipment may be utilized to allow remote operation of the rigidized, photon momentum transfer plane and tether.

Campbell, Jonathan W.↗

DOE OSTI2024

Lattice Symmetry-Guided Charge Transport in 2D Supramolecular Polymers Promotes Triplet Formation

Singlet-to-triplet intersystem crossing (ISC) in organic molecules is intimately connected with their geometries: by modifying the molecular shape, symmetry selection rules pertaining to spin-orbit coupling can be partially relieved, leading to extra matrix elements for increased ISC. As an analog to this molecular design concept, the study finds that the lattice symmetry of supramolecular polymers also defines their triplet formation efficiencies. A supramolecular polymer self-assembled from weakly interacting molecules is considered. Its 2D oblique unit cell effectively renders it as a coplanar array of 1D molecular columns weakly bound to each other. Using momentum-resolved photoluminescence imaging in combination with Monte Carlo simulations, the study found that photogenerated charge carriers in the supramolecular polymer predominantly recombine as spin-uncorrelated carrier pairs through inter-column charge transfer states. This lattice-defined recombination pathway leads to a substantial triplet formation efficiency (≈60%) in the supramolecular polymer. These findings suggest that lattice symmetry of micro-/macroscopic structures relying on intermolecular interactions can be strategized for controlled triplet formation.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Controlled Spalling of 4H Silicon Carbide with Investigated Spin Coherence for Quantum Engineering Integration

We detail scientific and engineering advances which enable the controlled spalling and layer transfer of single crystal 4H silicon carbide (4H-SiC) from bulk substrates. 4HSiC’s properties, including high thermal conductivity and a wide bandgap, make it an ideal semiconductor for power electronics. Moreover, 4H-SiC is an excellent host of solid-state atomic defect qubits for quantum computing and quantum networking. Because 4H-SiC substrates are expensive (due to long growth times and limited yield), techniques for removal and transfer of bulk-quality films are desirable for substrate reuse and integration of the separated films. In this work, we utilize updated approaches for stressor layer thickness control and spalling crack initiation to demonstrate controlled spalling of 4H-SiC, the highest fracture toughness crystal spalled to date. We achieve coherent spin control of neutral divacancy (VV 0 ) qubit ensembles and measure a quasi-bulk spin T 2 of 79.7 μs in the spalled films.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2018

Not an Oxymoron: Some X-Ray Binary Pulsars with Enormous Spin-Up Rates Reveal Weak Magnetic Fields

Three high-mass X-ray binaries have been discovered recently exhibiting enormous spin-up rates. Conventional accretion theory predicts extremely high-surface dipolar magnetic fields that we believe are unphysical. Instead, we propose quite the opposite scenario; some of these pulsars exhibit weak magnetic fields, so much so that their magnetospheres are crushed by the weight of inflowing matter. The enormous spin-up rate is achieved before inflowing matter reaches the pulsar's surface as the penetrating inner disc transfers its excess angular momentum to the receding magnetosphere, which, in turn, applies a powerful spin-up torque to the pulsar. This mechanism also works in reverse; it spins a pulsar down when the magnetosphere expands beyond corotation and finds itself rotating faster than the accretion disc, which then exerts a powerful retarding torque to the magnetic field and to the pulsar itself. The above scenaria cannot be accommodated within the context of neutron-star accretion processes occurring near spin equilibrium, thus they constitute a step towards a new theory of extreme (far from equilibrium) accretion phenomena.

Christodoulou, D. M.↗

DOE OSTI2021

Colossal Density-Driven Resistance Response in the Negative Charge Transfer Insulator MnS 2

A reversible density driven insulator to metal to insulator transition in high-spin MnS 2 is experimentally observed, leading with a colossal electrical resistance drop of $10^8$ Omega by 12 GPa. Density functional theory simulations reveal the metallization to be unexpectedly driven by previously unoccupied $S_{2}^{-2}$ $\sigma^{*}_{3p}$ antibonding states crossing the Fermi level. This is a unique variant of the charge transfer insulator to metal transition for negative charge transfer insulators having anions with an unsaturated valence. By 36 GPa the emergence of the low-spin insulating arsenopyrite ($P2_1/c$) is confirmed, and the bulk metallicity is broken with the system returning to an insulative electronic state.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2021

Measurement of the proton spin structure at long distances

Measuring the spin structure of protons and neutrons tests our understanding of how they arise from quarks and gluons, the fundamental building blocks of nuclear matter. At long distances, the coupling constant of the strong interaction becomes large, requiring non-perturbative methods to calculate quantum chromodynamics processes, such as lattice gauge theory or effective field theories. In this work, we report proton spin structure measurements from scattering a polarized electron beam off polarized protons. The spin-dependent cross-sections were measured at large distances, corresponding to the region of low momentum transfer squared between 0.012 and 1.0GeV 2 . This kinematic range provides unique tests of chiral effective field theory predictions. Our results show that a complete description of the nucleon spin remains elusive, and call for further theoretical works, for example, in lattice quantum chromodynamics. Finally, our data extrapolated to the photon point agree with the Gerasimov–Drell–Hearn sum rule, a fundamental prediction of quantum field theory that relates the anomalous magnetic moment of the proton to its integrated spin-dependent cross-sections.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

NASA NTRS1980

Theoretical treatment of the spin-orbit coupling in the rare gas oxides NeO, ArO, KrO, and XeO

Off-diagonal spin-orbit matrix elements are calculated as a function of internuclear distance for the rare gas oxides NeO, ArO, KrO, and XeO using the full microscopic spin-orbit Hamiltonian, including all one- and two-electron integrals, and POL-CI wave functions comparable to those of Dunning and Hay (1977). A good agreement was found when comparing these results in detail with the calculations of Cohen, Wadt and Hay (1979) that utilize an effective one-electron one-center spin-orbit operator. For the rare gas oxide molecules, it is suggested that the numerical results are a more sensitive test of the wave functions (particularly to the extent of charge transfer) than the exact evaluation of all terms in the full spin-orbit operator.

Langhoff, S. R.↗

NASA NTRS1973

Free vibration analysis of spinning structural systems.

This article presents an efficient digital computer procedure, along with the complete listing of the associated computer program, which may be conveniently utilized for the accurate solution of a wide range of practical eigenvalue problems. Important applications of the present work are envisaged in the natural frequency analysis of spinning structures discretized by the finite element technique, and in the determination of transfer functions associated with the dynamic blocks of control systems of spacecraft utilizing gas jets or reaction wheels for attitude control, as well as of spin-stabilized and dual-spin-stabilized satellites. The validity of the Sturm sequence property is first established for the related matrix formulation involving Hermitian and real symmetric, positive-definite matrices, both being usually of highly banded configuration. A numerically stable algorithm based on the Sturm sequence method is then developed which fully exploits the banded form of the associated matrices.

Gupta, K. K.↗

DOE OSTI2026

Negative Schottky Barriers and Spin-Polarized Fermi Crossings at WSe 2 /NbSe 2 Interfaces

Discovering and engineering spin-polarized surface states in the electronic structures of condensed matter systems is a crucial first step in the development of spintronic devices, wherein spin-polarized bands crossing the Fermi level can facilitate information transfer. Here, through nanofocused angle-resolved photoemission spectroscopy (nano-ARPES) and density functional theory-based calculations, we show that the interface between monolayer WSe 2 and metallic NbSe 2 exhibits a negative Schottky barrier height of ∼ −30 meV: the K-point valleys of the semiconducting layer are shifted by ∼800 meV to produce a surface-localized Fermi surface populated only by spin-polarized charge carriers. By increasing the WSe 2 thickness, the Fermi pockets can be moved from K to Γ, demonstrating tunability of novel semimetallic phases that exist atop a substrate additionally possessing charge density wave and superconducting phases. Together, this study provides a spectroscopic understanding into p-type, Schottky barrier-free interfaces, which are of urgent interest for bypassing the limitations of current-generation vertical field effect transistors, in addition to longer-term spintronics development.

2D material heterostructures↗

NASA NTRS1992

Dynamics of the Venus atmosphere

The superrotation of the Venus atmosphere is a major unanswered problem in planetary science. At cloud-top levels (65-70 km altitude) the atmosphere rotates with a five-day period, corresponding to an equatorial wind speed of 90 m/s. Angular velocity is roughly constant on spherical shells, and decreases linearly with altitude to zero at the surface. The direction of rotation is the same as that of the solid planet, which is retrograde--opposite to the direction of orbital motion, but the 5-day period is short compared to the 243-day spin period of the solid planet or to the mean solar day, which is 117 Earth-days at the surface. The problem with the superrotation is that shearing stresses tend to transfer angular momentum downward, and would slow the atmosphere until it is spinning with the solid planet. Some organized circulation pattern is counteracting the tendency, but the pattern has not been identified. A simple Hadley-type circulation cannot do it because such a circulation is zonally symmetric and Hide's Theorem states that in an axisymmetric circulation an extremum in angular momentum per unit mass M can exist only at the surface. Venus violates the last condition, having a maximum of retrograde M on the equator at 70-80 km altitude. This leaves waves and eddies to maintain the superrotation but the length scales and forcing mechanisms for these motions need to be specified. Possible forcing mechanisms associated with waves, eddies and tides are discussed.

Ingersoll, A. P.↗

DOE OSTI2025

Charge Transfer Dynamics in Dye-Sensitized Photocatalysts Using Metal Complex Sensitizers with Long-Wavelength Visible Light Absorption Based on Singlet–Triplet Excitation

An Os(II) polypyridyl complex was applied as a photosensitizer in dye-sensitized photocatalyst systems based on Pt-intercalated HCa 2 Nb 3 O 10 and Pt-loaded TiO 2 . The Os(II) complex exhibits a spin-forbidden but partially allowed triplet metal-to-ligand charge transfer ( 3 MLCT) transition, enabling broad visible light absorption up to 800 nm, which surpasses that of conventional Ru(II)-based dyes. Despite its shorter excited-state lifetime compared to Ru(II) complexes, efficient electron injection from the excited Os(II) dye into the semiconductor was confirmed. Under visible-light irradiation, the Os(II)- sensitized photocatalysts showed higher H 2 evolution activity than the Ru(II)-sensitized photocatalysts when sodium ascorbate was used as an electron donor, demonstrating effective utilization of long-wavelength visible light. In contrast, negligible H 2 evolution was observed when NaI was employed as a redox mediator for Z-scheme water splitting. Transient absorption spectroscopy revealed that the lack of activity stemmed from inefficient electron transfer from I − to oxidized Os(II). These findings highlight the importance of selecting appropriate redox mediators to fully exploit long-wavelength dyes for overall water splitting under visible light.

artificial photosynthesis↗

DOE OSTI2026

Ultrafast population and structural dynamics of a Ni-bipyridine photoredox catalyst reveal a significant deactivation pathway

The ultrafast excited state pathways and dynamics of NiII-bipyridine complexes influence the yield of photochemical processes involved in their catalytic cross-coupling reactions. Here we present ultrafast Ni K x-ray emission spectroscopy (XES) and x-ray solution scattering (XSS) of a NiII-bipyridine aryl halide complex, [Ni(t-Bubpy)(o-tol)Br], to quantify the excited state population dynamics and structural changes of the pre-catalyst. Due to the local spin-sensitivity of XES, the population dynamics of metal-to-ligand charge transfer (MLCT) and metal-centered (MC) excited states is established. A rapid ground state recovery pathway is newly identified, representing a significant deactivation pathway during photocatalysis. Furthermore, the pseudotetrahedral structure of the long-lived MC excited state is unambiguously identified and refined by XSS. The results advance our understanding of the ultrafast relaxation mechanisms that impact the photocatalytic mechanism and yield for NiII-bipyridine aryl halide cross-coupling catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Quantum simulation of charge and exciton transfer in multi-mode models using engineered reservoirs

Quantum simulation enables studies of open-system dynamics in non-perturbative regimes by programming electronic, vibrational, and environmental interactions on comparable energy scales. Trapped ions offer this capability, combining spins, phonons, and tunable dissipation on one platform. We demonstrate an open-system quantum simulation of charge and exciton transfer in a multi-mode linear vibronic coupling model. Using tailored spin-phonon interactions with reservoir engineering, we emulate a system with two dissipative vibrational modes coupled to donor and acceptor sites and track its non-equilibrium dynamics. We continuously tune the system from the charge transfer regime to the vibrationally assisted exciton transfer regime and find that degenerate modes enhance transfer rates at large energy gaps, while non-degenerate modes activate pathways that reduce the energy-gap dependence. Thus, the presence of one additional vibration introduces interfering pathways and reshapes non-perturbative excitation transfer. Our results establish a scalable, hardware-efficient route to simulate vibronic processes with engineered environments.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2020

Level Structure of {sup 31}S Via {sup 32}S({ital p,d}) {sup 31}S

Background: Properties of proton-unbound S-31 states determine the P-30(p, gamma) S-31 reaction rate, which has a significant impact on explosive hydrogen burning in classical novae and type-I x-ray bursts. Despite several previous studies, uncertainties still remain with respect to the nuclear structure of S-31 near the proton threshold. Purpose: The level structure of S-31 has been presently investigated via a charged-particle spectroscopy experiment using the S-32(p, d) S-31 reaction. Method: Deuterons corresponding to S-31 excited states with 3.285 <= E-x <= 10.8 MeV were momentum analyzed via an Enge split-pole spectrograph at six laboratory angles between 10 degrees and 62 degrees. Differential cross sections of the S-32(p, d)S-31 reaction were measured at E-p = 34.5 MeV. Distorted-wave Born approximation calculations were performed to constrain the spin-parity assignments of several of the observed levels. Results: We have detected 72 excited states of S-31, out of which 17 are within the astrophysical region of interest corresponding to the temperature range of 0.1-1.5 GK. We have resolved the discrepancy in the spin and parity of an excited state with E-x = 6542 keV, showing that is it not J(pi) = 3/2(-), and therefore the contribution of this state to the P-30(p, gamma) reaction rate is likely much less significant than previously thought owing to the larger angular-momentum transfer required to populate this excited state. Moreover, our measurement results help consolidate the spin-parity assignments for the 6377 and 6636 keV states in S-31. Conclusions: This work presents the most comprehensive spin-parity assignments to date from a single-neutron transfer reaction on S-32 to S-31 excited states in the region between 6 to 7 MeV excitation energy. This region is significant for the determination of the P-30(p, gamma)S-30 reaction rate over the temperatures characteristic of explosive hydrogen burning in novae.

Setoodehnia, K.↗

DOE OSTI2021

Web-based methods for X-ray and photoelectron spectroscopies

We present a simplified web-based application for simulating x-ray and photoelectron spectra of transition metals, built around the notion that web-based applications lower the bar for novice users. The application provides a simple interface to simulate x-ray absorption spectroscopy, resonant inelastic x-ray scattering, and angle-resolved photoemission spectroscopy, incorporating the effects of local electronic interactions, which give rise to multiplets, spin-orbit coupling, crystal field effects, and ligand hybridization/charge transfer. Results can be obtained that highlight the key role of photon polarization.

36 MATERIALS SCIENCE↗