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Results for “planar structures”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Spin–orbit coupling of electrons on separate lanthanide atoms of Pr 2 O 2 and its singly charged cation

Although it plays a critical role in the photophysics and catalysis of lanthanides, spin–orbit coupling of electrons on individual lanthanide atoms in small clusters is not well understood. The major objective of this work is to probe such coupling of the praseodymium (Pr) 4f and 6s electrons in Pr 2 O 2 and Pr 2 O 2 +. The approach combines mass-analyzed threshold ionization spectroscopy and spin–orbit multiconfiguration second-order quasi-degenerate perturbation theory. The energies of six ionization transitions are precisely measured; the adiabatic ionization energy of the neutral cluster is 38 045 (5) cm –1 . Most of the electronic states involved in these transitions are identified as spin–orbit coupled states consisting of two or more electron spins. The electron configurations of these states are 4f 4 6s 2 for the neutral cluster and 4 f 46 s for the singly charged cation, both in planar rhombus-type structures. Finally, the spin–orbit splitting due to the coupling of the electrons on the separate Pr atoms is on the order of hundreds of wavenumbers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

The synthesis of novel lanthanum hydroxyborate at extreme conditions

The novel structure of lanthanum hydroxyborate La 2 B 2 O 5 (OH) 2 was synthesized by the reaction of partially hydrolyzed lanthanum and boron oxide in a diamond anvil cell under high-pressure/high-temperature (HPHT) conditions of 30 GPa and ~2,400 K. The single-crystal X-ray structure determination of the lanthanum hydroxyborate revealed: P$\overline{3}$c1 , a = 6.555(2) Å, c = 17.485(8) Å, Z = 6, R 1 = 0.056. The three-dimensional structure consists of discrete planar BO 3 groups and three crystallographically different La ions: one is surrounded by 9, one by 10, and one by 12 oxygen anions. The band gap was estimated using ab initio calculations to be 4.64 eV at ambient pressure and 5.26 eV at 30 GPa. The current work describes the novel HPHT lanthanum hydroxyborate with potential application as a deep-ultraviolet birefringent material.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Bendable disordered metamaterials for broadband terahertz invisibility

We experimentally demonstrate a bendable cloaking structure composed of obliquely stacked planar metallic shells that individually enclose the objects to be hidden. The ensemble of shells acts as a disordered oblique grating capable of bending along a curved structure and exhibits broadband invisibility from 0.2 to 1.0 THz. Hiding cloaked objects sized hundreds of microns could prevent the detection of certain powders that are sensitive to terahertz waves; such a cloaking structure can also be considered as a shape-changing passageway that transfers the electromagnetic waves without interfering with them. Our approach provides a unique way to achieve broadband electromagnetic invisibility.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Orientational analysis of atomic pair correlations in nanocrystalline indium oxide thin films

The application of grazing-incidence total X-ray scattering (GITXS) for pair distribution function (PDF) analysis using >50 keV X-rays from synchrotron light sources has created new opportunities for structural characterization of supported thin films with high resolution. Compared with grazing-incidence wide-angle X-ray scattering, which is only useful for highly ordered materials, GITXS/PDFs expand such analysis to largely disordered or nanostructured materials by examining the atomic pair correlations dependent on the direction relative to the surface of the supporting substrate. A characterization of nanocrystalline In 2 O 3 -derived thin films is presented here with in-plane-isotropic and out-of-plane-anisotropic orientational ordering of the atomic structure, each synthesized using different techniques. The atomic orientations of such films are known to vary based on the synthetic conditions. Here, an azimuthal orientational analysis of these films using GITXS with a single incident angle is shown to resolve the markedly different orientations of the atomic structures with respect to the planar support and the different degrees of long-range order, and hence, the terminal surface chemistries. It is anticipated that orientational analysis of GITXS/PDF data will offer opportunities to extend structural analyses of thin films by providing a means to qualitatively determine the major atomic orientation within nanocrystalline and, eventually, non-crystalline films.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Superconducting phase diagram of multilayer square-planar nickelates

The discovery of superconductivity in square-planar nickelates has offered a rich materials platform to explore the origins of high-temperature superconductivity. However, experimental investigations have largely been limited to the infinite-layer R NiO 2 ( R , rare earth) nickelates. For this work we constructed a phase diagram of multilayer square-planar Nd n+1 Ni n O 2n+2 compounds and found signatures of superconductivity for dimensionality n = 4 to 8. Upon decreasing n , the superconducting anisotropy evolves owing to 4ƒ electron effects, and electronic structure characteristics approach cuprate-like behavior. Magnetic fluctuations persist from within the superconducting regime and into the overdoped, nonsuperconducting regime. The superconducting regime overlaps with that of chemically doped infinite-layer nickelates, demonstrating underlying commonalities as well as differences across varying structural realizations of square-planar nickelates. Our work establishes this layered template for creating new nickel-based superconductors.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Interaction of Planar Brushes with End-Functionalized Carboxylic or Amine Groups: Water Structure, Hydrogen Bonds, and Electrostatic Correlations

In this work we present a detailed analysis of two parallel plates grafted with polyethylene glycol (PEG) terminated with carboxylic or amine groups, and discuss the cases of opposite and same charge in the presence of electrolytes. We analyze the screening of charged groups by electrolytes, the role of hydrogen bonds in enhancing attraction or repulsion, hydration forces, competitive binding with counterions, and the hydrogen bond network, crucial to stabilizing the system. Our simulations reveal that, for large plate separation, the system is well described as a “Stern layer”, characterized by strong counterion binding and a subsequent weak diffuse layer. For short plate separation, the system is characterized by strong correlations among end groups and counterions. We also discuss the relevance of charged carboxylic/amine groups in different problems with a particular emphasis on nanoparticle assembly.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Non-Covalent Interactions and Helical Packing in Thiophene-Phenylene Copolymers: Tuning Solid-State Ordering and Charge Transport for Organic Field-Effect Transistors

In this study, we introduce two thiophene-phenylene-thiophene (TPT) polymers designed to leverage noncovalent intramolecular interactions to regulate main-chain conformation and enhance solid-state ordering. By incorporating unsubstituted thiophene (T) or bithiophene (2T) units, we reveal striking divergence in the thermal, morphological, and optoelectronic properties of the resulting films, facilitated by these noncovalent interactions. Using a combination of computational and experimental approaches, we show that annealing yields remarkably different polymer conformations and, consequently, charge transport properties. TPT-T undergoes a significant structural transformation, adopting a more planar backbone conformation and a highly crystalline, edge-on molecular orientation. In contrast, the introduction of a single additional thiophene unit in TPT-2T leads to a more isotropic molecular orientation with a slight preference for face-on alignment, resulting in a heterogeneous film structure that hinders charge transport despite achieving tighter molecular packing. Remarkably, despite being composed of achiral components, TPT-2T develops chirality upon annealing, indicating the formation of a helical conformation. Organic field-effect transistor measurements reveal that the well-ordered alignment in annealed TPT-T films results in higher charge carrier mobility and a narrower distribution of mobility values than in TPT-2T. These findings provide critical insights into the structure−property relationships of conjugated polymers, offering guidance for optimizing molecular design and processing strategies for highperformance organic electronic materials.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Printed Microwave Connector

This paper describes the development of a printed, planar microwave connector operating from 1-7 GHz. The connector, which is based on a Grounded Coplanar Waveguide (GCPW) transmission line structure, is fabricated using 3D-printed thermoplastic material (PEEK) and conductive nanoparticle silver ink. Electromagnetic models were established to provide guidance on design tradeoffs and their impact on microwave performance. New mechanical designs were also developed to provide accurate alignment and robust connection of the two halves of the planar connector structure. Initial connector prototypes were fabricated to validate the new planar design using conventional double-sided copper laminates (Isola MT40). The designs were then implemented in an all-printed version of the connector. Electromagnetic models of the printed connectors were developed using the measured dielectric properties of printed PEEK. The insertion loss of the printed connectors was measured to be less than 1.7dB across the band.

Microwave Connector, printed electronics, additive↗
DOE OSTI2022

MOCVD Surface Preparation of V-Groove Si for III-V Growth

V-groove nanopatterning of Si substrates has recently demonstrated promise for achieving high-quality III-V-on-Si epitaxy while providing a lower-cost processing route than chemo-mechanical polishing to produce epi-ready planar wafers. A key factor in determining the crystalline quality of III-V buffer layers is the Si surface structure and its chemical composition. Unlike planar Si surfaces, the surfaces of V-grooves prior to growth have not been studied in detail. Here, we study the surface of V-groove Si prepared for GaP nucleation via X-ray photoelectron spectroscopy and low-energy electron diffraction. We identify several pretreatments, using both 830 and 1000 annealing under an As background pressure, as being suitable for deoxidizing and cleaning the V-groove Si surface. The V-groove Si was found to behave similarly to reference Si(0 0 1) and Si(1 1 1) planar samples, demonstrating that in situ techniques such as reflection anisotropy spectroscopy can be used on reference samples to infer the state of the V-groove surface, and indicating that the extensive research on planar Si surfaces can be directly applied to V-grooves.

III-V epitaxy↗
DOE OSTI2020

Vortex Matter in Confined Superconductors and Mesoscopic Hybrid Heterostructures. Final report

This program studied the fundamental features that underlie the behavior of hybrid ferromagnet/superconductor heterostructures both in the regime of magnetic coupling and proximity effect. In ferromagnet/superconductor hybrid structures, the source of superconducting correlations and ferromagnetism are spatially separated. Therefore, the interplay between ferromagnetism and superconductivity results in physical effects that are not easily observed in bulk superconductors and allows to tune the local superconducting and vortex properties, realizing, thus, a new class of materials. In the case of proximity effect the ferromagnet and the superconductor are in contact and leakage of superconducting pairs is allowed into the ferromagnetic layer. Typically, the decay length for the superconducting pair correlations in the ferromagnet is of the order of one nanometer due to the typically large ferromagnetic exchange field. However, a suitable magnetic structure in the ferromagnetic material can be used to align the spins of the superconducting pairs allowing much longer penetration of superconductivity in the magnetic material. These superconducting pairs with aligned spins can carry spin and provide the basis for superconducting spintronics devices. In the case of magnetic coupling the effect of a spatial inhomogeneous stray field produced by the ferromagnet substantially modifies the nucleation of the order parameter in the superconducting layer and can lead to a significant change in the local superconducting properties. Therefore, magnetically coupled planar ferromagnet-superconductor hybrid structures offer new avenues for manipulation of the superconductivity at the nanoscale and convenient means to control vortex dynamics.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Heat exchanger

A heat exchanger that includes first and second headers, a first flow conduit fluidly connecting the first and second headers to allow for a flow of a first fluid through the heat exchanger, the first flow conduit being bounded by a first generally planar wall section extending between the first and second headers, a second flow conduit to allow for a flow of the second fluid through the heat exchanger, the second flow conduit being bounded by a second generally planar wall section spaced apart from the first generally planar wall section to define a gap therebetween, and a thermally conductive structure arranged within the gap and joined to the first and second generally planar wall sections to transfer heat therebetween. The thermally conductive structure is isolated from the first fluid by the first generally planar wall section and from the second fluid by the second generally planar wall section.

42 ENGINEERING↗
DOE OSTI2023

Induced superconductivity in the two-dimensional topological insulator phase of cadmium arsenide

Hybrid structures between conventional, s-wave superconductors, and two-dimensional topological insulators (2D TIs) are a promising route to topological superconductivity. Here, we investigate planar Josephson junctions fabricated from hybrid structures that use thin films of cadmium arsenide (Cd3As2) as the 2D TI material. Measurements of superconducting interference patterns in a perpendicular magnetic field are used to extract information about the spatial distribution of the supercurrent. We show that the interference patterns are distinctly different in junctions with and without mesa-isolation. In mesa-defined junctions, the bulk of the 2D TI appears to be almost completely shunted by supercurrent flowing along the edges, whereas the supercurrent is much more uniform across the junction when the Cd3As2 film extends beyond the device. We discuss the possible origins of the observed behaviors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Arginine off-kilter: guanidinium is not as planar as restraints denote

Crystallographic refinement of macromolecular structures relies on stereochemical restraints to mitigate the typically poor data-to-parameter ratio. For proteins, each amino acid has a unique set of geometry restraints which represent stereochemical information such as bond lengths, valence angles, torsion angles, dihedrals and planes. It has been shown that the geometry in refined structures can differ significantly from that present in libraries; for example, it was recently reported that the guanidinium moiety in arginine is not symmetric. In this work, the asymmetry of the N ∊ —C ζ —N η1 and N ∊ —C ζ —N η2 valence angles in the guanidinium moiety is confirmed. In addition, it was found that the C δ atom can deviate significantly (more than 20°) from the guanidinium plane. This requires the relaxation of the planar restraint for the C δ atom, as it otherwise causes the other atoms in the group to compensate by distorting the guanidinium core plane. A new set of restraints for the arginine side chain have therefore been formulated, and are available in the software package Phenix , that take into account the asymmetry of the group and the planar deviation of the C δ atom. This is an example of the need to regularly revisit the geometric restraint libraries used in macromolecular refinement so that they reflect the best knowledge of the structural chemistry of their components available at the time.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

n ‐Type Rigid Semiconducting Polymers Bearing Oligo(Ethylene Glycol) Side Chains for High‐Performance Organic Electrochemical Transistors

Abstract N‐type conjugated polymers as the semiconducting component of organic electrochemical transistors (OECTs) are still undeveloped with respect to their p‐type counterparts. Herein, we report two rigid n‐type conjugated polymers bearing oligo(ethylene glycol) (OEG) side chains, PgNaN and PgNgN, which demonstrated an essentially torsion‐free π‐conjugated backbone. The planarity and electron‐deficient rigid structures enable the resulting polymers to achieve high electron mobility in an OECT device of up to the 10 −3 cm 2 V −1 s −1 range, with a deep‐lying LUMO energy level lower than −4.0 eV. Prominently, the polymers exhibited a high device performance with a maximum dimensionally normalized transconductance of 0.212 S cm −1 and the product of charge‐carrier mobility μ and volumetric capacitance C* of 0.662±0.113 F cm −1 V −1 s −1 , which are among the highest in n‐type conjugated polymers reported to date. Moreover, the polymers are synthesized via a metal‐free aldol‐condensation polymerization, which is beneficial to their application in bioelectronics.

Chen, Xingxing↗
DOE OSTI2025

Differential equations for cosmological correlators

Cosmological fluctuations retain a memory of the physics that generated them in their spatial correlations. The strength of correlations varies smoothly as a function of external kinematics, which is encoded in differential equations satisfied by cosmological correlation functions. In this work, we provide a broader perspective on the origin and structure of these differential equations. As a concrete example, we study conformally coupled scalar fields in a power-law cosmology. The wavefunction coefficients in this model have integral representations, with the integrands being the product of the corresponding flat-space results and “twist factors” that depend on the cosmological evolution. Similar twisted integrals arise for loop amplitudes in dimensional regularization, and their recent study has led to the discovery of rich mathematical structures and powerful new tools for computing multi-loop Feynman integrals in quantum field theory. The integrals of interest in cosmology are also part of a finite-dimensional basis of master integrals, which satisfy a system of first-order differential equations. We develop a formalism to derive these differential equations for arbitrary tree graphs. The results can be represented in graphical form by associating the singularities of the differential equations with a set of graph tubings. Upon differentiation, these tubings grow in a local and predictive fashion. In fact, a few remarkably simple rules allow us to predict — by hand — the equations for all tree graphs. While the rules of this “kinematic flow” are defined purely in terms of data on the boundary of the spacetime, they reflect the physics of bulk time evolution. We also study the analogous structures in tr ϕ 3 theory, and see some glimpses of hidden structure in the sum over planar graphs. This suggests that there is an autonomous combinatorial or geometric construction from which cosmological correlations, and the associated spacetime, emerge.

Cosmological models↗
DOE OSTI2023

Diffusion of small anti-Schottky clusters in UO 2

The aggregation of irradiation-induced defect clusters in UO 2 leads to the formation of dislocation loops and cavities which contribute swelling and ultimately produce deleterious effects on the fuel. Despite their fundamental role in fuel evolution, the kinetics of these defect clusters are not currently well understood. In this work, we investigate the diffusive behavior of interstitial clusters via Molecular Dynamics (MD) simulations. In this work, our investigation considers a range of defect cluster sizes, each composed of N UO 2 units or anti-Schottky defects. We report a complex cluster size - mobility relation; increasing cluster size corresponds to an increase in mobility up until a critical size (N=4) where diffusivity reaches a maximum, after which the trend reverts and further increasing size corresponds to a decrease in mobility. The rapid migration observed correlates well with the very low barriers reported in a few historic experimental studies. Further analysis of the cluster shape and orientation reveals a strong structural preference for near-planar configurations oriented normal to the $\langle$100$\rangle$ direction. Rotational energy barriers are found to be similar in both magnitude and trend to the observed diffusion barriers. Lastly, connections are drawn to the behavior of large defect clusters including the formation of (1/3) $\langle$111$\rangle$ Frank dislocation loops.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Constraining Flexibility in the MIL-88 Topology through Integration of 3-Dimensional Linkers

Metal–organic frameworks (MOFs) are a class of crystalline, nanoporous materials that are recognized for their tunability. While some MOFs demonstrate flexibility, this characteristic can pose challenges in achieving precise pore control or establishing permanent porosity. Specifically, MIL-88B, is notable for its high flexibility, as it is constructed from metal trimer clusters and 2-dimensional linkers (2DLs) featuring planar, aromatic cores, allowing significant structural changes. In this study, we synthesized two new MOFs, NU-2010 and NU-2011, which are structurally analogous to MIL-88B but incorporate ditopic 3-dimensional linkers (3DLs) with sterically bulky cores and higher symmetry. Our aim was to investigate whether the introduction of 3DLs could mitigate the flexibility observed in MIL-88B. We employed a combination of single crystal and powder X-ray diffraction techniques to assess the flexibility of MIL-88B, NU-2010, and NU-2011 under various conditions including thermal activation, solvent exchange, and temperature changes. Furthermore, our findings indicate that incorporating 3DLs significantly reduces framework flexibility in NU-2010 and NU-2011 relative to MIL-88B.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗