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At least 1,027 records · Page 57
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Structural and dynamic mechanisms of GABA A receptor modulators with opposing activities

γ-Aminobutyric acid type A (GABA A ) receptors are pentameric ligand-gated ion channels abundant in the central nervous system and are prolific drug targets for treating anxiety, sleep disorders and epilepsy. Diverse small molecules exert a spectrum of effects on γ-aminobutyric acid type A (GABA A ) receptors by acting at the classical benzodiazepine site. They can potentiate the response to GABA, attenuate channel activity, or counteract modulation by other ligands. Structural mechanisms underlying the actions of these drugs are not fully understood. Here we present two high-resolution structures of GABA A receptors in complex with zolpidem, a positive allosteric modulator and heavily prescribed hypnotic, and DMCM, a negative allosteric modulator with convulsant and anxiogenic properties. These two drugs share the extracellular benzodiazepine site at the α/γ subunit interface and two transmembrane sites at β/α interfaces. Structural analyses reveal a basis for the subtype selectivity of zolpidem that underlies its clinical success. Molecular dynamics simulations provide insight into how DMCM switches from a negative to a positive modulator as a function of binding site occupancy. Together, these findings expand our understanding of how GABA A receptor allosteric modulators acting through a common site can have diverging activities.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

A Measurement of Atmospheric Circular Polarization with POLARBEAR

At millimeter wavelengths, the atmospheric emission is circularly polarized owing to the Zeeman splitting of molecular oxygen by the Earth's magnetic field. We report a measurement of the signal in the 150 GHz band using 3 yr of observational data with the POLARBEAR project. Nonidealities of a continuously rotating half-wave plate (HWP) partially convert circularly polarized light to linearly polarized light. While POLARBEAR detectors are sensitive to linear polarization, this effect makes them sensitive to circular polarization. Although this was not the intended use, we utilized this conversion to measure circular polarization. We reconstruct the azimuthal gradient of the circular polarization signal and measure its dependency from the scanning direction and the detector bandpass. We compare the signal with a simulation based on atmospheric emission theory, the detector bandpass, and the HWP leakage spectrum model. We find the ratio of the observed azimuthal slope to the simulated slope is 0.92 ± 0.01(stat) ± 0.07(sys). This ratio corresponds to a brightness temperature of 3.8 mK at the effective band center of 121.8 GHz and bandwidth of 3.5 GHz estimated from representative detector bandpass and the spectrum of Zeeman emission. This result validates our understanding of the instrument and reinforces the feasibility of measuring the circular polarization using the imperfection of continuously rotating HWP. Continuously rotating HWP is popular in ongoing and future cosmic microwave background experiments to modulate the polarized signal. This work shows a method for signal extraction and leakage subtraction that can help measure circular polarization in such experiments.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1972

Electron paramagnetic resonance study of alinement induced by magnetic fields in two smectic-A liquid crystals not exhibiting nematic phases

Using vanadyl acetylacetonate (VAAC) as a paramagnetic probe, the molecular ordering in two smectic-A liquid crystals that do not display nematic phases were studied. Reproducible alinement was attained by slow cooling throughout the isotropic smectic-A transition in dc magnetic fields of 1.1 and 2.15 teslas. The degree of order attained is small for a smectic-A liquid crystal. Measurements were made of the variation of the average hyperfine splitting of the alined samples as a function of orientation relative to the dc magnetic field of the spectrometer. This functional dependence is in agreement with the theoretical prediction except where the viscosity of the liquid crystal becomes large enough to slow the tumbling of the VAAC, as indicated by asymmetry in the end lines of the spectrum.

Fryburg, G. C.↗
NASA NTRS1994

Mutagenesis in human cells with accelerated H and Fe ions

The overall goals of this research were to determine the risks of mutation induction and the spectra of mutations induced by energetic protons and iron ions at two loci in human lymphoid cells. During the three year grant period the research has focused in three major areas: (1) the acquisition of sufficient statistics for human TK6 cell mutation experiments using Fe ions (400 MeV/amu), Fe ions (600 MeV/amu) and protons (250 MeV/amu); (2) collection of thymidine kinase- deficient (tk) mutants or hypoxanthine phosphoribosyltransferase deficient (hprt) mutants induced by either Fe 400 MeV/amu, Fe 600 MeV/amu, or H 250 MeV/amu for subsequent molecular analysis; and (3) molecular characterization of mutants isolated after exposure to Fe ions (600 MeV/amu). As a result of the shutdown of the BEVALAC heavy ion accelerator in December 1992, efforts were rearranged somewhat in time to complete our dose-response studies and to complete mutant collections in particular for the Fe ion beams prior to the shutdown. These goals have been achieved. A major effort was placed on collection, re-screening, and archiving of 3 different series of mutants for the various particle beam exposures: tk-ng mutants, tk-sg mutants, and hprt-deficient mutants. Where possible, groups of mutants were isolated for several particle fluences. Comparative analysis of mutation spectra has occured with characterization of the mutation spectrum for hprt-deficient mutants obtained after exposure of TK6 cells to Fe ions (600 MeV/amu) and a series of spontaneous mutants.

Kronenberg, Amy↗
DOE OSTI2025

Mechanistic Studies of Ligand Substitution, Linkage Isomerism, and Insertion Reactions in Electron Rich Pd(II) Complexes of a Zwitterionic Diimine Ligand

We have prepared cationic palladium complexes possessing a new zwitterionic ligand bis-N,N’–1-(2,4,6-triphenylpyridyl) oxalamide [(N ^ N)Pd(Me)(L)] + [BArF] - , (BArF=3,5-(CF 3 ) 2 C 6 H 3 , L=NCMe, CO). The structure of [(N ^ N)Pd(Me)(CO)] + [BArF] - was determined by X-ray diffraction analysis. Energy Decomposition Analysis (EDA) indi-cates this N ^ N zwitterionic ligand is more electron-donating relative to bidentate diimine ligands. Low temperature NMR analysis shows the existence of linkage isomers with the N ^ N isomer the most stable. Structures were assigned using NMR and DFT analysis. Barriers to interconversion of isomers are ΔG ‡ = 10-12 kcal/mol. Kinetics of acetoni-trile displacement from [(N ^ N)Pd(Me)(NCCH 3 )] + [BArF] - by CD 3 CN, ethylene and t Bu 3 P were measured and mechanisms of exchange determined. The ethylene complex, [(N ^ N)Pd(Me)(C 2 H 4 )] + was generated at -45 °C, and the barrier of migrato-ry insertion determined at 0 °C (ΔG ‡ = 23.4 kcal/mol) and compared to related diimine complexes. The methyl carbonyl complex undergoes migratory insertion in the presence of CO at -70 to -55 °C (ΔG ‡ = ca. 15.7 kcal/mol) to yield the acyl carbonyl complex. Furthermore, the neutral bis-trimethylsilylmethyl complex [(N ^ N)Pd(CH 2 SiMe 3 ) 2 was prepared and characterized by X-ray diffraction analysis. It displays dynamic behavior at very low temperatures in the NMR spectrum (-90 °C, ΔG ‡ =7.9 kcal/mol) which, supported by DFT analysis, is ascribed to rotation of the bulky -CH 2 SiMe 3 groups.

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

Two-color-driven enhanced high-order harmonic generation in solids

We theoretically investigate the emission of high-harmonic (HH) radiation in model crystals by bichromatic few-cycle driving pulses that are composed as the phase-coherent superposition of a mid-infrared fundamental pulse and its second harmonic. Adjusting the model-crystal parameters to reproduce the lowest band gap of MgO, we examine the extent to which distinct domains of the HH spectrum can be controlled and enhanced by tuning the temporal profile of the bichromatic driving laser electric field. We change the driving-pulse shape by varying its fundamental-versus-second-harmonic pulse amplitude ratio and delay, while keeping the energy of the driving laser pulse fixed. For suitable amplitude ratios and delays, we find an up to fivefold enhancement of the spectral HH yield and significant shifts of the HH cutoff frequency.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2026

Isolating solvent–solute hydrogen bonding interactions via 2D IR solvation shell spectroscopy

The solvation shell around a solute is a fundamental feature of liquid-phase solutions, determining the behavior and properties of both the solute and the overall solution. Direct experimental measurements of the solvation shell properties are challenging due to the strong signals generated from the bulk solvent, which overwhelm the small contribution of the solvation shell. Here, we use ultrafast two dimensional infrared (2D IR) spectroscopy and intermolecular cross-peaks to isolate the IR absorption spectrum of methanol molecules in the solvation shell surrounding the solute N-methylacetamide. We demonstrate that the intermolecular coupling between the solvent and solute vibrations is indirectly mediated by a low-frequency hydrogen-bonding mode, suggesting an important mechanism for anharmonic coupling induced by hydrogen bonds. From the relative frequency shifts and cross-peak anisotropy, we find that methanol molecules surrounding N-methylacetamide form stronger and distinctly oriented hydrogen bonds than those in the bulk solvent. Here, we also compare these results with the solvent spectra of the solute N,N-dimethylacetamide to investigate how solute structural changes alter the solvation shell and the contribution of N–H hydrogen bond donation. Our results are supported by molecular dynamics simulations, which provide detailed insights into the hydrogen-bonding distributions. Through these results, we demonstrate 2D solvation shell spectroscopy to be a valuable method for investigating solvation structures and dynamics without interference from the bulk solvent.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Examining a hadronic γ-ray scenario for the radiative shell and molecular clouds of the old GeV supernova remnant G298.6−0.0

Abstract Based on the 13.7 yr Fermi-LAT data, Yeung, Bamba, and Sano (2023, PASJ, 75, 384) claimed detection of two γ-ray sources (namely Src-NE and Src-NW) associated with the supernova remnant (SNR) G298.6−0.0, and interpreted it as an old GeV SNR interacting with molecular clouds (MCs). In this follow-up study, we refine the flux measurements below 2 GeV with Fermi-LAT event types of better angular reconstruction. Then, we report our γ-ray spectral fittings and cosmic-ray phenomenology in a hadronic scenario, considering both the shell and MC regions of SNR G298.6−0.0. We confirm that the γ-ray spectra of both Src-NE and Src-NW exhibit spectral breaks, at $1.50_{-0.50}^{+0.60}$ and $0.68_{-0.11}^{+0.32}\:$GeV, respectively. Src-NW has a harder broad-band photon index than Src-NE, suggesting an appreciable difference between the physical separations of their respective emission sites from SNR G298.6−0.0. The cosmic-ray spectrum responsible for Src-NE starts with a minimum energy $E_\mathrm{CR,min}=1.38_{-0.16}^{+0.47}\:$GeV, and has a proton index $\Gamma _\mathrm{CR}=2.57_{-0.21}^{+0.18}$ below the exponential cutoff energy $E_\mathrm{CR,max}=240_{-150}^{+240}\:$GeV. Accordingly, we argue that Src-NE is dominated by the SNR shell, while only a minor portion of lower-energy emission is contributed by the MCs interacting with the SNR. The cosmic-ray population for Src-NW starts at a higher energy such that the ECR, min ratio of Src-NW to Src-NE is ≳2. The high ECR, min, as well as the high cosmic-ray energy density required (∼26 eV cm−3), supports the interpretation that Src-NW is predominantly the γ-ray emission from the farther MCs being bombarded by protons that had earlier escaped from SNR G298.6−0.0. By comparing the high-energy features of G298.6−0.0 with those of analogical SNRs, especially SNR W 28 and SNR W 44, we further constrain the age of SNR G298.6−0.0 to be 10–30 kyr, under the assumption of a purely hadronic scenario.

Astronomy & Astrophysics↗
DOE OSTI2025

Purification and expression of a novel bacteriocin, JUQZ-1, against Pseudomonas syringae pv. Actinidiae (PSA), secreted by Brevibacillus laterosporus Wq-1, isolated from the rhizosphere soil of healthy kiwifruit

Kiwifruit canker, caused by Pseudomonas syringae pv. actinidiae (PSA), has led to significant losses in the kiwifruit industry each year. Due to the drug resistance feature of PSA, biological control is currently the most promising method. Developing biocontrol bacteria against PSA could help solve the issue of drug resistance generated during the chemical control of PSA to a certain extent. In this research, a Wq-1 strain that demonstrated excellent inhibitory activity against PSA was isolated from the rhizosphere soil of healthy kiwifruit. Based on the morphological characteristics and phylogenetic analysis of the 16S rRNA gene sequence, the isolated strain was identified as Brevibacillus laterosporus Wq-1. Bacteriostatic proteins were isolated from the cell-free culture filtrate of strain Wq-1 and were found to have a molecular weight of approximately 12 kDa, as determined by sodium dodecyl sulfate-polyacrylamide gel electrophoresis (SDS-PAGE). Liquid chromatography–tandem mass spectrometry (LC–MS/MS) detection revealed that there were several peptides in the target band that were consistent with protein 01021 in the genome. The gene of the 01021 protein was cloned into the plasmid pPICZa, and the recombinant bacteriocin was successfully expressed using the Pichia pastoris X33 expression system. The recombinant protein 01021 effectively inhibited the growth of PSA. This is the first report of the protein’s antimicrobial activity, distinguishing it from previously identified bacteriocins. Therefore, we named this bacteriocin JUQZ-1. In addition, our results showed that the protein JUQZ-1 not only exhibited a broad bacteriostatic spectrum but also high thermal and pH stability suitable for harsh environmental conditions., JUQZ-1, a protein with antimicrobial properties and strong environmental tolerance, may serve as a promising alternative to antibiotics.

Shuai, Yang↗
DOE OSTI2024

Mobility Selective Ion Soft-Landing and Characterization Enabled Using Structures for Lossless Ion Manipulation

In this study, while conventional ion-soft landing uses the mass-to-charge (m/z) ratio to achieve molecular selection for deposition, here we demonstrate the use of Structures for Lossless Ion Manipulation (SLIM) for mobility-based ion selection and deposition. The dynamic rerouting capabilities of SLIM were leveraged to enable the rerouting of a selected range of mobilities to a different SLIM path (rather than MS) that terminated at a deposition surface. A selected mobility range from a phosphazene ion mixture was rerouted and deposited with a current pulse (~150 pA) resembling its mobility peak. In addition, from a mixture of tetra-alkyl ammonium (TAA) ions containing chain lengths of C5–C8, selected chains (C6, C7) were collected on a surface, reconstituted into solution-phase, and subsequently analyzed with a SLIM-qToF to obtain an IMS/MS spectrum, confirming the identity of the selected species. Further, this method was used to characterize triply charged tungsten-polyoxometalate anions, PW 12 O 40 3– (WPOM). The arrival time distribution of the IMS/MS showed multiple peaks associated with the triply charged anion (PW 12 O 40 3– ), of which a selected ATD was deposited and imaged using TEM. Additionally, the identity of the deposited WPOM was ascertained using energy-dispersive (EDS) spectroscopy. Further, we present theory and computations that reveal ion landing energies, the ability to modulate the energies, and deposition spot sizes.

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

Combined molecular and spin dynamics simulation of BCC iron with vacancy defects

Utilizing an atomistic computational model, which handles both translational and spin degrees of freedom, combined molecular and spin dynamics simulations have been performed to investigate the effect of vacancy defects on spin wave excitations in ferromagnetic iron. Fourier transforms of space- and time-displaced correlation functions yield the dynamic structure factor, providing characteristic frequencies and lifetimes of the spin wave modes. A comparison of the system with a 5% vacancy concentration with pure lattice data shows a decrease in frequency and a decrease in lifetime for all transverse spin wave excitations observed. In addition, the clearly defined transverse spin wave excitations are distorted with the introduction of vacancy defects, and we observe reduced excitation lifetimes due to increased magnon–magnon scattering. We observe further evidence of increased magnon–magnon scattering, as the peaks in the longitudinal spin wave spectrum become less distinct. Finally, similar impacts are observed in the vibrational subsystem, with a decrease in characteristic phonon frequency and flattening of lattice excitation signals due to vacancy defects.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2003

Exotic Molecules in Space: A Coordinated Astronomical Laboratory and Theoretical Study

The present report covers the third year of a grant which represents a direct continuation of NASA NAG5-4050, with the same title as before. It is dedicated as before to the discovery and characterization of new astrophysical molecules. This year, like the two before, has been extremely productive, yielding many new discoveries of astronomical interest at both radio and optical wavelengths, and the publication or submission of the 15 papers listed below. Nearly all of these articles have or will soon appear in the leading refereed journals of astrophysics, chemical physics, physics, or molecular spectroscopy. One is a major invited review for Molecular Physics. One of our other invited reviews published in Spectrochimica Acta in 2001 was recently awarded the Sir Harold Thompson Memorial Award, annually given to the best paper in that journal. During the past year significant advances have been made by our group in the laboratory study of exotic silicon and carbon molecules of astronomical interest. The most exciting discoveries include the pure silicon cluster Si3, several novel silicon hydrides, and the detection of phenyl radical, CsH5, a fundamental reactive organic ring. In addition, the rotational spectra of many carbon chains terminated with Si, N, O, and other heteroatoms have also been detected for the first time. The laboratory astrophysics of the whole set is complete in the sense that the entire radio spectrum of each species has now been measured or can be calculated to very high accuracy. Nearly all of these newly found molecules are plausible candidates for the detection by radio astronomers in the interstellar gas or in circumstellar sources because they are similar in structure and composition to known astronomical species, and because most are calculated to possess large permanent dipole moments.

Stringfellow, Guy↗
NASA NTRS2004

Exotic Molecules in Space: A Coordinated Astronomical Laboratory and Theoretical Study

The present report covers the first year of a grant which represents a direct continuation of NASA NAG5-4050, with the same title as before. It is dedicated as before to the discovery and characterization of new astrophysical molecules. This year, has been extremely productive, yielding many new discoveries of astronomical interest at both radio and optical wavelengths, and the publication or submission of the 15 papers listed below. Nearly all of these articles have or will soon appear in the leading refereed journals of astrophysics, chemical physics, physics, or molecular spectroscopy. One is a major invited review for Molecular Physics. One of our other invited reviews published in Spectrochimica Acta in 2001 was recently awarded the Sir Harold Thompson Memorial Award, annually given to the best paper in that journal. During the past year significant advances have been made by our group in the laboratory study of exotic silicon and carbon molecules of astronomical interest. The most exciting discoveries include the pure silicon cluster Si3, several novel silicon hydrides, and the detection of phenyl radical, C6H5, a fundamental reactive organic ring. In addition, the rotational spectra of many carbon chains terminated with Si, N, O, and other heteroatoms have also been detected for the first time. The laboratory astrophysics of the whole set is complete in the sense that the entire radio spectrum of each species has now been measured or can be calculated to very high accuracy. Nearly all of these newly found molecules are plausible candidates for the detection by radio astronomers in the interstellar gas or in circumstellar sources because they are similar in structure and composition to known astronomical species, and because most are calculated to possess large permanent dipole moments.

Springfellow, Guy↗
NASA NTRS2001

Physical and biological studies with protons and HZE particles in a NASA supported research center in radiation health

NASA has established and supports a specialized center for research and training (NSCORT) to specifically address the potential deleterious effects of HZE particles on human health. The NSCORT in radiation health is a joint effort between Lawrence Berkeley National Laboratory (LBNL) and Colorado State University (CSU). The overall scope of research encompasses a broad range of subjects from microdosimetric studies to cellular and tissue responses to initial damage produced by highly energetic protons and heavy charged particles of the type found in galactic cosmic rays (GCR) spectrum. The objectives of the microdosimetry studies are to determine the response of Tissue Equivalent Proportional Counter (TEPC) to cosmic rays using ground based accelerators. This includes evaluation of energy loss due to the escape of high-energy delta rays and increased energy deposition due to the enhanced delta ray production in the wall of the detector. In this report major results are presented for 56Fe at 1000, 740, 600 and 400 MeV/nucleon. An assessment of DNA repair and early development of related chromosomal changes is extremely important to our overall understanding of enhanced biological effectiveness of high LET particle radiation. Results are presented with respect to the fidelity of the rejoining of double strand breaks and the implications of misrejoining. The relationship between molecular and cytogenetic measurements is presented by studying damage processing in highly heterochromatic supernumerary (correction of sypernumerary) X chromosomes and the active X-chromosome. One of the important consequences of cell's inability to handle DNA damage can be evaluated through mutation studies. Part of our goal is the assessment of potential radioprotectors to reduce the mutation yield following HZE exposures, and some promising results are presented on one compound. A second goal is the integration of DNA repair and mutation studies. Results are presented on a direct comparison of initial double strand breaks induction, the time course and fidelity of double strand break rejoining, cell killing and mutation induction in the same human model system. In order to understand the carcinogenic potential of protons and HZE particles, the role of damaged microenvironment in this process must be understood. In this project it has been postulated that radiation affects the microenvironment, which then modifies cell interactions in a manner conducive to neoplastic progression. Both TGF-beta and FGF-2 are important components of microenvironment. A recent result on the assessment of the role of FGF-2 and its cross-talk with TGF-beta as a function of radiation quality is presented. Theoretical modeling has so far played a central role in analyzing and integrating experimental data on repair and mutation studies and predicting new phenomena. The integrated NSCORT program also provides a broad training experience for students and postdoctoral fellows in space radiation health.

NASA Discipline Radiation Health↗
DOE OSTI2023

Development of the Safe and Broad‐Spectrum Aldehyde and Ketoamide Mpro inhibitors Derived from the Constrained α, γ‐AA Peptide Scaffold

Abstract SARS‐CoV‐2 is still wreaking havoc all over the world with surging morbidity and high mortality. The main protease (M pro ) is essential in the replication of SARS‐CoV‐2, enabling itself an active target for antiviral development. Herein, we reported the design and synthesis of a new class of peptidomimetics‐constrained α, γ‐AA peptides, based on which a series of aldehyde and ketoamide inhibitors of the M pro of SARS‐CoV‐2 were prepared. The lead compounds showed excellent inhibitory activity in the FRET‐based M pro enzymatic assay not only for the M pro of SARS‐CoV‐2 but also for SARS‐CoV and MERS‐CoV, along with HCoVs like HCoV‐OC43, HCoV‐229E, HCoV‐NL63 and HKU1. The X‐ray crystallographic results demonstrated that our compounds form a covalent bond with the catalytic Cys145. They also demonstrated effective antiviral activity against live SARS‐CoV‐2. Overall, the results suggest that α, γ‐AA peptide could be a promising molecular scaffold in designing novel M pro inhibitors of SARS‐CoV‐2 and other coronaviruses.

Chemistry↗
DOE OSTI2025

Mucus-derived glycans are inhibitory signals for Salmonella Typhimurium SPI-1-mediated invasion

Mucus forms a critical barrier against enteric pathogens like Salmonella enterica serovar Typhimurium. While in vivo studies indicate that secreted, gel-forming mucins and specifically core 3 glycosylation are protective against S. Typhimurium, the molecular mechanisms involved remain unclear. Here, we demonstrate that native intestinal mucins inhibit Salmonella invasion of colonic epithelial cells by downregulating the type 3 secretion system through suppression of the key virulence regulator, HilD. Our study identifies mucin glycans and specific mucin sugars, namely N-acetyl galactosamine and N-acetyl glucosamine, as the components responsible for mucin’s anti-virulence effect, likely via functional or direct interaction with HilD’s putative carbohydrate-binding domain. Notably, we find that the native presentation of these sugars is important for activity. These insights provide a mechanistic foundation for mucin-based strategies to combat enteric infections and, given the prevalence of homologous AraC-type regulators in other pathogens, suggest mucins’ potential as broad-spectrum anti-virulence agents.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

Small energy gap revealed in CrBr 3 by scanning tunneling spectroscopy

CrBr 3 is a layered van der Waals material with magnetic ordering down to the 2D limit. For decades, based on optical measurements, it is believed that the energy gap of CrBr 3 is in the range of 1.68–2.1 eV. However, controversial results have indicated that the band gap of CrBr 3 is possibly smaller than that. An unambiguous determination of the energy gap is critical to the correct interpretations of the experimental results of CrBr 3 . Here, we present the scanning tunneling microscopy and spectroscopy (STM/S) results of CrBr 3 thin and thick flakes exfoliated onto highly ordered pyrolytic graphite (HOPG) surfaces and density functional theory (DFT) calculations to reveal the small energy gap (peak-to-peak energy gap to be 0.57 ± 0.04 eV; or the onset signal energy gap to be 0.29 ± 0.05 eV from dI/dV spectra). Atomic resolution topography images show the defect-free crystal structure and the dI/dV spectra exhibit multiple peak features measured at 77 K. The conduction band – valence band peak pairs in the multi-peak dI/dV spectrum agree very well with all reported optical transitions. STM topography images of mono- and bi-layer CrBr 3 flakes exhibit edge degradation due to short air exposure (~15 min) during sample transfer. The unambiguously determined small energy gap settles the controversy and is the key in better understanding CrBr 3 and similar materials.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Experimental observation of a Raman-induced temporal waveguide

The formation of a Raman-induced temporal waveguide is demonstrated by launching short pump and probe pulses inside a photonic crystal fiber. The pump pulse creates a fundamental soliton whose speed changes continuously owing to its deceleration through the Raman-induced red shift of its spectrum. The spectrum of the probe pulse is blue-shifted to ensure that the two pulses move at the same speed and follow the same trajectory over the entire length of the fiber. Furthermore, the output wavelengths of the pump and probe pulses depend on the peak power of input pump pulses and their measured values agree with the predictions based on the dispersion data. Numerical modeling also shows good agreement with the experimental results.

74 ATOMIC AND MOLECULAR PHYSICS↗