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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 613 records · Page 34
All sourcesNASA NTRSDOE OSTI
DOE OSTI2013

Atomic orientation following predissociation of the C {sup 3}{Pi}{sub g} Rydberg state of molecular oxygen

(2 + 1) resonance enhanced multiphoton ionization in combination with time-of-flight mass spectroscopy (TOF-MS) has been used to detect both the O({sup 3}P) and O({sup 1}D) fragments produced as a result of predissociation of the C {sup 3}{Pi}{sub g} (v= 0) and (v= 1) Rydberg states of O{sub 2}, accessed via two-photon absorption from the ground X {sup 3}{Sigma}{sub g}{sup -} state. In particular, TOF profiles have been recorded at various fixed two-photon absorption wavelengths within the two bands, with circular polarized probe laser light used to probe the angular momentum orientation of these photofragments. All photofragments are found to display coherent orientation resulting from interference between two possible two-photon absorption pathways. The measured orientation is affected by rotational depolarization due to the long lifetime of the excited C state; once this effect is accounted for the orientation is found to be nearly constant over all dissociation wavelengths. The origin of the coherent orientation is attributed to two-photon absorption to different spin-orbit components of the C state.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

High-resolution laser spectroscopy between 0.9 and 14.3 THz in a supersonic beam: Rydberg-Rydberg transitions of atomic Xe at intermediate n values

A laser-based, pulsed, narrow-band source of submillimeter-wave radiation has been developed that is continuously tunable from 0.1 THz to 14.3 THz. The source is based on difference-frequency mixing in the nonlinear crystal trans-4{sup Prime }-(dimethylamino)-N-methyl-4-stilbazolium tosylate. By varying the pulse length, the bandwidth of the submillimeter-wave radiation can be adjusted between 85 MHz and 2.8 MHz. This new radiation source has been integrated in a vacuum-ultraviolet-submillimeter-ware double-resonance spectrometer, with which low-frequency transitions of atoms and molecules in supersonic beams can be detected mass-selectively by photoionization and time-of-flight mass spectrometry. The properties of the radiation source and spectrometer are demonstrated in a study of 33f Leftwards-Arrow nd Rydberg-Rydberg transitions in Xe with n in the range 16-31. The frequency calibration of the submillimeter-wave radiation was performed with an accuracy of 2.8 MHz. The narrowest lines observed experimentally have a full-width at half-maximum of {approx}3 MHz, which is sufficient to fully resolve the hyperfine structure of the Rydberg-Rydberg transitions of {sup 129}Xe and {sup 131}Xe. A total of 72 transitions were measured in the range between 0.937 THz and 14.245 THz and their frequencies are compared with frequencies calculated by multichannel quantum defect theory.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Doping dependence of self-diffusion in germanium and the charge states of vacancies

Self-diffusion in boron-doped germanium has been studied at temperatures between 526 and 749 Degree-Sign C with secondary ion mass spectrometry. Self-diffusion under acceptor doping is retarded compared to intrinsic conditions. This demonstrates the contribution of charged vacancies in self-diffusion. Taking into account the dominance of doubly negatively charged vacancies under donor doping, the doping dependence of self-diffusion is best described with an inverse level ordering for singly and doubly negatively charged vacancies for all doping conditions. The level ordering explains the dominance of doubly charged vacancies under donor doping and their decreasing contribution with increasing acceptor doping until neutral vacancies mediate self-diffusion.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

99.996 %{sup 12}C films isotopically enriched and deposited in situ

Ionizing natural abundance carbon dioxide gas, we extract and mass select the ions, depositing thin films isotopically enriched to 99.9961(4) %{sup 12}C as measured by secondary ion mass spectrometry (SIMS). In solid state quantum information, coherence times of nitrogen-vacancy (NV) centers in {sup 12}C enriched diamond exceeding milliseconds demonstrate the viability of NV centers as qubits, motivating improved isotopic enrichment. NV centers in diamond are particularly attractive qubit candidates due to the optical accessibility of the spin states. We present SIMS analysis and cross-sectional scanning electron microscopy of {sup 12}C enriched thin film samples grown with this method.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

Dependence of the Mg-related acceptor ionization energy with the acceptor concentration in p-type GaN layers grown by molecular beam epitaxy

Hall effect and capacitance-voltage C(V) measurements were performed on p-type GaN:Mg layers grown on GaN templates by molecular beam epitaxy with a high range of Mg-doping concentrations. The free hole density and the effective dopant concentration N{sub A}-N{sub D} as a function of magnesium incorporation measured by secondary ion mass spectroscopy clearly reveal both a magnesium doping efficiency up to 90% and a strong dependence of the acceptor ionization energy Ea with the acceptor concentration N{sub A}. These experimental observations highlight an isolated acceptor binding energy of 245{+-}25 meV compatible, at high acceptor concentration, with the achievement of p-type GaN:Mg layers with a hole concentration at room temperature close to 10{sup 19} cm{sup -3}.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Boron concentration profiling by high angle annular dark field-scanning transmission electron microscopy in homoepitaxial δ-doped diamond layers

To develop further diamond related devices, the concentration and spatial location of dopants should be controlled down to the nanometer scale. Scanning transmission electron microscopy using the high angle annular dark field mode is shown to be sensitive to boron doping in diamond epilayers. An analytical procedure is described, whereby local boron concentrations above 10{sup 20} cm{sup −3} were quantitatively derived down to nanometer resolution from the signal dependence on thickness and boron content. Experimental boron local doping profiles measured on diamond p{sup −}/p{sup ++}/p{sup −} multilayers are compared to macroscopic profiles obtained by secondary ion mass spectrometry, avoiding reported artefacts.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Germanium doping of self-assembled GaN nanowires grown by plasma-assisted molecular beam epitaxy

Germanium doping of GaN nanowires grown by plasma-assisted molecular beam epitaxy on Si(111) substrates is studied. Time of flight secondary ion mass spectrometry measurements reveal a constant Ge-concentration along the growth axis. A linear relationship between the applied Ge-flux and the resulting ensemble Ge-concentration with a maximum content of 3.3×10{sup 20} cm{sup −3} is extracted from energy dispersive X-ray spectroscopy measurements and confirmed by a systematic increase of the conductivity with Ge-concentration in single nanowire measurements. Photoluminescence analysis of nanowire ensembles and single nanowires reveals an exciton localization energy of 9.5 meV at the neutral Ge-donor. A Ge-related emission band at energies above 3.475 eV is found that is assigned to a Burstein-Moss shift of the excitonic emission.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2013

Accurate argon cluster-ion sputter yields: Measured yields and effect of the sputter threshold in practical depth-profiling by x-ray photoelectron spectroscopy and secondary ion mass spectrometry

Argon Gas Cluster-Ion Beam sources are likely to become widely used on x-ray photoelectron spectroscopy and secondary ion mass spectrometry instruments in the next few years. At typical energies used for sputter depth profiling the average argon atom in the cluster has a kinetic energy comparable with the sputter threshold, meaning that for the first time in practical surface analysis a quantitative model of sputter yields near threshold is needed. We develop a simple equation based on a very simple model. Though greatly simplified it is likely to have realistic limiting behaviour and can be made useful for estimating sputter yields by fitting its three parameters to experimental data. We measure argon cluster-ion sputter yield using a quartz crystal microbalance close to the sputter threshold, for silicon dioxide, poly(methyl methacrylate), and polystyrene and (along with data for gold from the existing literature) perform least-squares fits of our new sputter yield equation to this data. The equation performs well, with smaller residuals than for earlier empirical models, but more importantly it is very easy to use in the design and quantification of sputter depth-profiling experiments.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Self-assembly of compositionally modulated Ga{sub 1−x}Mn{sub x}As multilayers during molecular beam epitaxy

GaMnAs structures were grown on GaAs(100) substrates by molecular beam epitaxy employing different growth parameters. We studied manganese incorporation employing secondary ion mass spectrometry (SIMS). At a growth temperature of 300 °C, we observed a self-assembled modulation of the manganese concentration. SIMS depth profiles were analyzed employing a depth resolution function taking into account sputtering-induced broadening of the original distribution and segregation. We found a Mn segregation length along the growth direction of ∼4 nm. The presence of GaMnAs multilayers was corroborated by high-resolution x-ray diffraction. Spinodal decomposition is a possible mechanism for the spontaneous formation of the multilayer structure.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Reduction of phosphorus diffusion in germanium by fluorine implantation

The control of phosphorus (P) diffusion in germanium (Ge) is essential for the realisation of ultrashallow n-type junctions in Ge. This work reports a detailed study of the effect of fluorine (F) co-implantation on P diffusion in Ge. P and F profiles were characterized by secondary ion mass spectroscopy. The ion implantation damage was investigated using cross sectional transmission electron microscopy. It is shown that F co-implantation reduces the implanted P profile width and reduces both intrinsic and extrinsic P diffusion in Ge. A defect mediated mechanism for the strong influence of F co-implantation on P diffusion in Ge is proposed and invokes the formation of F{sub n}V{sub m} clusters in the F-amorphized Ge layer. A fraction of these F{sub n}V{sub m} clusters decorate the interstitial type end-of-range defects in the re-grown Ge layer and the rest react during re-growth with interstitial germanium atoms diffusing back from the amorphous crystalline interface. The Ge vacancies are then annihilated and mobile interstitial F is released and out diffuses from the surface. This results in a re-grown Ge layer which has a low vacancy concentration and in which the P diffusion rate is reduced. These results open the way to the realization of enhanced Ge n-type devices.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Investigation on ultracold RbCs molecules in (2)0{sup +} long-range state below the Rb(5S{sub 1/2}) + Cs(6P{sub 1/2}) asymptote by high resolution photoassociation spectroscopy

We present high resolution photoassociation spectroscopy of RbCs molecules in (2)0{sup +} long-range state below the Rb(5S{sub 1/2}) + Cs(6P{sub 1/2}) asymptote and derive the corresponding C{sub 6} coefficient, which is used to revise the potential energy curves. The excited state molecules are produced in a dual-species dark spontaneous force optical trap and detected by ionizing ground state molecules after spontaneous decay, using a high sensitive time-of-flight mass spectrum. With the help of resonance-enhanced two-photon ionization technique, we obtain considerable high resolution photoassociation spectrum with rovibrational states, some of which have never been observed before. By applying the LeRoy-Bernstein method, we assign the vibrational quantum numbers and deduce C{sub 6} coefficient, which agrees with the theoretical value of A{sup 1}Σ{sup +} state correlated to Rb(5S{sub 1/2}) + Cs(6P{sub 1/2}) asymptote. The obtained C{sub 6} coefficient is used to revise the long-range potential energy curve for (2)0{sup +} state, which possesses unique A − b mixing characteristic and can be a good candidate for the production of absolutely ground state molecule.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

VUV and soft x-ray ionization of a plant volatile: Vanillin (C{sub 8}H{sub 8}O{sub 3})

Plant volatiles are emitted by plants in response to several forms of stress, including interaction with energetic photons. In the present work, we discuss the interaction of extreme UV and soft X-ray photons with a plant volatile, vanillin. The single and double (multiple) ionization of the vanillin molecule have been studied for the first time using time-of-flight mass spectrometry and VUV and soft X-ray photons (synchrotron radiation, at 12.0 eV, 21.2 eV, 130 eV, 310 eV, 531 eV, and 550 eV). At 12.0 and 21.2 eV, only singly charged species are observed and the parent ion, C{sub 8}H{sub 8}O{sub 3}{sup +}, is the dominant species. Energy differences for some selected fragments were calculated theoretically in this energy region. At 130 eV, direct double and triple ionization of the valence electrons may occur. The fragmentation increases and CHO{sup +} becomes one of the main cations in the mass spectrum. The molecular ion is still the dominant species, but other fragments, such as C{sub 6}H{sub 5}O{sup +}, begin to present similar intensities. At 310 eV, C 1s electrons may be ionized and Auger processes give rise to dissociative doubly ionized cations. Ionization around the O 1s edge has been studied both at the 531 eV resonance and above the ionization edge. Resonant and normal Auger processes play a significant role in each case and a large fragmentation of the molecule is observed at both photon energies, with intense fragments such as CHO{sup +} and CH{sub 3}{sup +} being clearly observed. A near edge X-ray absorption fine structure spectrum of the vanillin molecule was obtained around the O 1s ionization threshold. In addition, the fragmentation of vanillin has also been studied using a fast beam of electrons (800 eV), for the sake of comparison.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Observation of propane cluster size distributions during nucleation and growth in a Laval expansion

We report on molecular-level studies of the condensation of propane gas and propane/ethane gas mixtures in the uniform (constant pressure and temperature) postnozzle flow of Laval expansions using soft single-photon ionization by vacuum ultraviolet light and mass spectrometric detection. The whole process, from the nucleation to the growth to molecular aggregates of sizes of several nanometers (∼5 nm), can be monitored at the molecular level with high time-resolution (∼3 μs) for a broad range of pressures and temperatures. For each time, pressure, and temperature, a whole mass spectrum is recorded, which allows one to determine the critical cluster size range for nucleation as well as the kinetics and mechanisms of cluster-size specific growth. The detailed information about the size, composition, and population of individual molecular clusters upon condensation provides unique experimental data for comparison with future molecular-level simulations.

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

Electron and ion spectroscopy of azobenzene in the valence and core shells

Azobenzene is a prototype and a building block of a class of molecules of extreme technological interest as molecular photo-switches. We present a joint experimental and theoretical study of its response to irradiation with light across the UV to x-ray spectrum. The study of valence and inner shell photo-ionization and excitation processes combined with measurement of valence photoelectron-photoion coincidence and mass spectra across the core thresholds provides a detailed insight into the site- and state-selected photo-induced processes. Photo-ionization and excitation measurements are interpreted via the multi-configurational restricted active space self-consistent field method corrected by second order perturbation theory. Using static modeling, we demonstrate that the carbon and nitrogen K edges of azobenzene are suitable candidates for exploring its photoinduced dynamics thanks to the transient signals appearing in background-free regions of the NEXAFS and XPS.

Chemistry↗
DOE OSTI2024

An experimental and computational view of the photoionization of diol–water clusters

In the interstellar medium, diols and other prebiotic molecules adsorb onto icy mantles surrounding dust grains. Water in the ice may affect the reactivity and photoionization of these diols. Ethylene glycol (EG), 1,2-propylene glycol, and 1,3-propylene glycol clusters with water clusters were used as a proxy to study these interactions. The diol–water clusters were generated in a continuous supersonic molecular beam, photoionized by synchrotron-based vacuum ultraviolet light from the Advanced Light Source, and subsequently detected by reflectron time-of-flight mass spectrometry. The appearance energies for the detected clusters were determined from the mass spectra, collected at increasing photon energy. Clusters of both diol fragments and unfragmented diols with water were detected. The lowest energy geometry optimized conformers for the observed EG–water clusters and EG fragment–water clusters have been visualized using density functional theory (DFT), providing insight into hydrogen bonding networks and how these affect fragmentation and appearance energy. As the number of water molecules clustered around EG fragments (m/z 31 and 32) increased, the appearance energy for the cluster decreased, indicating a stabilization by water. This trend was supported by DFT calculations. Fragment clusters from 1,2-propylene glycol exhibited a similar trend, but with a smaller energy decrease, and no trend was observed from 1,3-propylene glycol. In conclusion, we discuss and suggest that the reactivity and photoionization of diols in the presence of water depend on the size of the diol, the location of the hydroxyl group, and the number of waters clustered around the diol.

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

Systematic characterization of unknown compounds via dimensionality reduction of time series

Analysis of ambient aerosols provides valuable insight into particle sources and formation chemistry. However, due to the complexity of atmospheric data and the dynamic nature of aerosol composition, a substantial fraction of data often become discarded by conventional analysis methods. Furthermore, a large fraction of chemical species within those data are unidentifiable due to a lack of matching spectral information, resulting in suboptimal characterization of chemical composition. Previous work has demonstrated techniques for cataloging analytes in a chromatographic dataset by deconvolution of mass spectra, but integration of these analytes throughout a large dataset remains time consuming. Here, we present a method to automatically identify an ion for quantitation for single-ion chromatogram based peak fitting and integration, enabling comprehensive integration of analytes with minimal user interaction. The resulting time series are clustered with a machine-learning based dimensionality reduction technique to systematically investigate the underlying characteristics of the categorized analytes and gain new insights into the chemical composition and physicochemical properties of the unidentifiable analytes. We apply these methods to existing atmospheric datasets collected in Manacapuru, Brazil during the GoAmazon2014/5 campaign to identify new analytes and interpret their variability and transformations in the atmosphere. The analysis results generate 408 time series from cataloged analytes of interest, and the clustering of those time series with spherical k-means results in 8 distinct clusters. We find the analytes form clusters based on their distinct physicochemical properties, demonstrating the method’s ability to systematically identify and selectively filter contaminants and instrumental analytes and characterize the unidentifiable analytes.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2014

The properties of cross-correlation and spectra of the low-mass X-ray binary 4U 1608-52

With RXTE data, we analyzed the cross-correlation function between the soft and hard X-rays of the transient atoll source 4U 1608-52. We found anti-correlations in three outbursts occurred in 1998, 2002, and 2010, and we found significant time lags of several hundreds of seconds in the latter two outbursts. Our results show no correlation between the soft and hard X-rays in the extreme island state and a dominated positive correlation in the lower banana state. Anti-correlations are presented at the upper banana state for the outburst of 2010 and at the island and the lower left banana states for the other two outbursts. So far for atoll sources, the cross-correlation has been studied statistically only for 4U 1735-44, where anti-correlations showed up in the upper banana state. Here our investigation on 4U 1608-52 provides a similar result in its 2010 outburst. In addition, we notice that the luminosities in the upper banana of the 1998 and 2002 outbursts are about 1.5 times that of the 2010 outburst whose luminosity in the upper banana is close to that of 4U 1735-44. The results suggest that the states in the color-color diagram of a source could be correlated with the luminosity of the source. A further spectral analysis during the 2010 outburst is also shown, which suggests that the disk can be a little truncated in the upper banana. The feature on the upper banana is similar to the previous results of the flaring branch in Z sources.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Observation of e⁺e⁻ → pp$\bar{p}\bar{n}\pi^-$ + c. c.

Using data taken at 29 center-of-mass energies between 4.16 and 4.70 GeV with the BESIII detector at the Beijing Electron Positron Collider corresponding to a total integrated luminosity of approximately 18.8 fb -1 , the process e⁺e⁻ → pp$\overline{p}\overline{n}\pi^-$ + c. c. is observed for the first time with a statistical significance of 11.5σ. The average Born cross sections in the energy ranges of (4.160, 4.380) GeV, (4.400, 4.600) GeV and (4.610, 4.700) GeV are measured to be (21.5 ± 5.7 ± 1.2) fb, (46.3 ± 10.6 ± 2.5) fb and (59.0 ± 9.4 ± 3.2) fb, respectively, where the first uncertainties are statistical and the second are systematic. The line shapes of the $\overline{p}\overline{n}$ and ppπ⁻ invariant mass spectra are consistent with phase space distributions, indicating that no hexaquark or di-baryon state is observed.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗