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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Lithium formate ion clusters formation during electrospray ionization: Evidence of magic number clusters by mass spectrometry and ab initio calculations

Small cationic and anionic clusters of lithium formate were generated by electrospray ionization and their fragmentations were studied by tandem mass spectrometry (collision-induced dissociation with N{sub 2}). Singly as well as multiply charged clusters were formed in both positive and negative ion modes with the general formulae, (HCOOLi){sub n}Li{sup +}, (HCOOLi){sub n}Li{sub m}{sup m+}, (HCOOLi){sub n}HCOO{sup −}, and (HCOOLi){sub n}(HCOO){sub m}{sup m−}. Several magic number cluster (MNC) ions were observed in both the positive and negative ion modes although more predominant in the positive ion mode with (HCOOLi){sub 3}Li{sup +} being the most abundant and stable cluster ion. Fragmentations of singly charged positive clusters proceed first by the loss of a dimer unit ((HCOOLi){sub 2}) followed by the loss of monomer units (HCOOLi) although the former remains the dominant dissociation process. In the case of positive cluster ions, all fragmentations lead to the magic cluster (HCOOLi){sub 3}Li{sup +} as the most abundant fragment ion at higher collision energies which then fragments further to dimer and monomer ions at lower abundances. In the negative ion mode, however, singly charged clusters dissociated via sequential loss of monomer units. Multiply charged clusters in both positive and negative ion modes dissociated mainly via Coulomb repulsion. Quantum chemical calculations performed for smaller cluster ions showed that the trimer ion has a closed ring structure similar to the phenalenylium structure with three closed rings connected to the central lithium ion. Further additions of monomer units result in similar symmetric structures for hexamer and nonamer cluster ions. Thermochemical calculations show that trimer cluster ion is relatively more stable than neighboring cluster ions, supporting the experimental observation of a magic number cluster with enhanced stability.

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

Gas cluster ion beam assisted NiPt germano-silicide formation on SiGe

We report the formation of very uniform and smooth Ni(Pt)Si on epitaxially grown SiGe using Si gas cluster ion beam treatment after metal-rich silicide formation. The gas cluster ion implantation process was optimized to infuse Si into the metal-rich silicide layer and lowered the NiSi nucleation temperature significantly according to in situ X-ray diffraction measurements. This novel method which leads to more uniform films can also be used to control silicide depth in ultra-shallow junctions, especially for high Ge containing devices, where silicidation is problematic as it leads to much rougher interfaces.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

IR photodissociation spectroscopy of (OCS){sub n}{sup +} and (OCS){sub n}{sup −} cluster ions: Similarity and dissimilarity in the structure of CO{sub 2}, OCS, and CS{sub 2} cluster ions

Infrared photodissociation (IRPD) spectra of (OCS){sub n}{sup +} and (OCS){sub n}{sup −} (n = 2–6) cluster ions are measured in the 1000–2300 cm{sup −1} region; these clusters show strong CO stretching vibrations in this region. For (OCS){sub 2}{sup +} and (OCS){sub 2}{sup −}, we utilize the messenger technique by attaching an Ar atom to measure their IR spectra. The IRPD spectrum of (OCS){sub 2}{sup +}Ar shows two bands at 2095 and 2120 cm{sup −1}. On the basis of quantum chemical calculations, these bands are assigned to a C{sub 2} isomer of (OCS){sub 2}{sup +}, in which an intermolecular semi-covalent bond is formed between the sulfur ends of the two OCS components by the charge resonance interaction, and the positive charge is delocalized over the dimer. The (OCS){sub n}{sup +} (n = 3–6) cluster ions show a few bands assignable to “solvent” OCS molecules in the 2000–2080 cm{sup −1} region, in addition to the bands due to the (OCS){sub 2}{sup +} ion core at ∼2090 and ∼2120 cm{sup −1}, suggesting that the dimer ion core is kept in (OCS){sub 3–6}{sup +}. For the (OCS){sub n}{sup −} cluster anions, the IRPD spectra indicate the coexistence of a few isomers with an OCS{sup −} or (OCS){sub 2}{sup −} anion core over the cluster range of n = 2–6. The (OCS){sub 2}{sup −}Ar anion displays two strong bands at 1674 and 1994 cm{sup −1}. These bands can be assigned to a C{sub s} isomer with an OCS{sup −} anion core. For the n = 2–4 anions, this OCS{sup −} anion core form is dominant. In addition to the bands of the OCS{sup −} core isomer, we found another band at ∼1740 cm{sup −1}, which can be assigned to isomers having an (OCS){sub 2}{sup −} ion core; this dimer core has C{sub 2} symmetry and {sup 2}A electronic state. The IRPD spectra of the n = 3–6 anions show two IR bands at ∼1660 and ∼2020 cm{sup −1}. The intensity of the latter component relative to that of the former one becomes stronger and stronger with increasing the size from n = 2 to 4, which corresponds to the increase of “solvent” OCS molecules attached to the OCS{sup −} ion core, but it suddenly decreases at n = 5 and 6. These IR spectral features of the n = 5 and 6 anions are ascribed to the formation of another (OCS){sub 2}{sup −} ion core having C{sub 2v} symmetry with {sup 2}B{sub 2} electronic state.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Interaction between water cluster ions and mica surface

Water cluster ion beams were irradiated on mica surfaces to investigate the interaction between molecular cluster ions and a mica surface. The contact angle of the mica surface increased with increasing dose of the water cluster ion beam, but the increase in the contact angle was smaller than that induced by an ethanol cluster ion beam. The surface roughness also increased with increasing dose of the water cluster ion beam, whereas the intensity of K 2p x-ray photoelectron spectroscopy peaks decreased with increasing dose of the water cluster ion beam. The decrease in the number of potassium atoms together with the increase in the surface roughness may be the causes of the increase in the contact angle.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

C-O Bond Dissociation and Induced Chemical Ionization Using High Energy (CO{sub 2}){sub n}{sup +} Gas Cluster Ion Beam

A gas cluster ion beam (GCIB) source, consisting of CO{sub 2} clusters and operating with kinetic energies of up to 60 keV, has been developed for the high resolution and high sensitivity imaging of intact biomolecules. The CO{sub 2} molecule is an excellent molecule to employ in a GCIB source due to its relative stability and improved focusing capabilities, especially when compared to the conventionally employed Ar cluster source. Here we report on experiments aimed to examine the behavior of CO{sub 2} clusters as they impact a surface under a variety of conditions. Clusters of (CO{sub 2}){sub n}{sup +} (n = 2000~10,000) with varying sizes and kinetic energies were employed to interrogate both an organic and inorganic surface. The results show that C-O bond dissociation did not occur when the energy per molecule is less than 5 eV/n, but that oxygen adducts were seen in increasing intensity as the energy is above 5 eV/n, particularly, drastic enhancement up to 100 times of oxygen adducts was observed on Au surface. For Irganox 1010, an organic surface, oxygen containing adducts were observed with moderate signal enhancement. Molecular dynamics computer simulations were employed to test the hypothesis that the C-O bond is broken at high values of eV/n. These calculations show that C-O bond dissociation occurs at eV/n values less than the C-O bond energy (8.3 eV) by interaction with surface topological features. In general, the experiments suggest that the projectiles containing oxygen can enhance the ionization efficiency of surface molecules via chemically induced processes, and that CO{sub 2} can be an effective cluster ion source for SIMS experiments. .

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2014

Time-of-flight secondary ion mass spectrometry with transmission of energetic primary cluster ions through foil targets

We developed time-of-flight (TOF) secondary ion (SI) mass spectrometry that provides informative SI ion mass spectra without needing a sophisticated ion beam pulsing system. In the newly developed spectrometry, energetic large cluster ions with energies of the order of sub MeV or greater are used as primary ions. Because their impacts on the target surface produce high yields of SIs, the resulting SI mass spectra are informative. In addition, the start signals necessary for timing information on primary ion incidence are provided by the detection signals of particles emitted from the rear surface of foil targets upon transmission of the primary ions. This configuration allows us to obtain positive and negative TOF SI mass spectra without pulsing system, which requires precise control of the primary ions to give the spectra with good mass resolution. We also successfully applied the TOF SI mass spectrometry with energetic cluster ion impacts to the chemical structure characterization of organic thin film targets.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2014

Change in magnetic and structural properties of FeRh thin films by gold cluster ion beam irradiation with the energy of 1.67 MeV/atom

The effect of energetic cluster ion beam irradiation on magnetic and structural properties of FeRh thin films have been investigated. The cluster ions used in the present studies consist of a few gold atoms with the energy of 1.67 MeV/gold atom. Saturation magnetization of the sample irradiated with Au3 cluster ion beam (280 emu/cc) is larger than that for the irradiated sample with Au1 ion beam (240 emu/cc) for the same irradiation ion fluence. These results can also be confirmed by the X-ray magnetic circular dichroism (XMCD) measurement; the XMCD signal for Au3 cluster ion irradiation is larger than that for Au1 ion irradiation. Since the ion beam irradiation induced magnetization of FeRh is significantly correlated with the amount of the lattice defects in the samples, cluster ion beam irradiation can be considered to effectively introduce the lattice defects in B2-type FeRh rather than the single ion beam. Consequently, cluster ion irradiation is better than single ion irradiation for the viewpoint of saturation magnetization, even if the same irradiation energy is deposited in the samples.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Unique Conductivity Behavior in Water-In-Salt Electrolytes Driven by Ion Clusters

Understanding and predicting ion transport in aqueous electrolytes are crucial for advanced energy storage and biophysics, and many emergent technologies yet remain elusive. Herein, we introduce a unified framework to quantitatively describe and predict electrolyte conductivity that shifts from conventional molar concentration-based metrics to a volume fraction-based approach. Through analyzing a variety of electrolyte solutions via this perspective, we observe a universal conductivity peak at a 37% volume fraction. Small-angle X-ray scattering (SAXS) and molecular dynamics (MD) simulations reveal that nanometer-scale ion clusters drive this general behavior. Moreover, key geometric features of the ion transport pathwayssuch as pore size, tortuosity, and connectivityfollow a consistent dependence with respect to the volume fraction, reinforcing the argument for the universal conductivity trend. This paradigm shift opens new avenues for designing high-performance electrolytes and provides transformative insights for advancing studies in many fields, wherein molecular aggregates dictate transport properties.

Nguyen, Huong T. D.↗
DOE OSTI2025

Ion Clusters Reveal the Sources, Impacts, and Drivers of Freshwater Salinization

Population growth, land use change, climate change, and natural resource extraction are driving the salinization of freshwater resources worldwide. Reversing these trends will require data-centric approaches that identify salt sources, environmental drivers, and ecosystem responses. In this study, we applied principal component analysis and hierarchical clustering to identify ion covariance patterns, or “ion clusters,” in Broad Run, an urban stream in the Mid-Atlantic United States. These clusters correspond to distinct hydrologic regimes and reveal specific salinization risks: (1) phosphorus pollution mobilized during summer storms (Cluster 1); (2) elevated concentrations of sulfate and bicarbonate during baseflow (Cluster 2), likely reflecting groundwater discharge; and (3) elevated specific conductance and sodium, chloride, and potassium ion concentrations during snowmelt and rain-on-snow events (Cluster 3), driven by deicer and anti-icer wash-off. These ion fingerprints offer a transferable framework for diagnosing salt sources, assessing ecological risk, and identifying management targets. Our findings underscore the need for next-generation stormwater infrastructure and smart growth policies to protect aquatic life in rapidly urbanizing watersheds.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
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

Magnetic properties of Fe{sub 7}Co{sub 3} films with gas cluster ion beam irradiations

Gas cluster ion beam (GCIB) irradiation was performed on Fe{sub 7}Co{sub 3} films to examine the magnetic properties. After Ar ion beam etching, the coercive force (H{sub c}) increased from the initial value; this may have been caused by irradiation damage from high-energy Ar ions. H{sub c} decreased after Ar-GCIB irradiation (acceleration voltage (V{sub a}): 20 kV, ion fluence (F): 1 Multiplication-Sign 10{sup 15} ions/cm{sup 2}). Since GCIB is an equivalent low-energy (several eV/atom) ion beam, it shows a damage-recovery effect. When the ionization electron voltage (V{sub e}) was reduced from 200 to 60 V, H{sub c} was observed to further decrease. Since the fraction of multiply charged Ar-GCIB decreased with decreasing V{sub e}, severe damage of Fe{sub 7}Co{sub 3} films can be minimized by employing low V{sub e}.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Self-interaction correction in water–ion clusters

We study the importance of self-interaction errors in density functional approximations for various water–ion clusters. We have employed the Fermi-Löwdin orbital self-interaction correction (FLOSIC) method in conjunction with LSDA, PBE, and SCAN to describe binding energies of hydrogen-bonded water–ion clusters, i.e., water–hydronium, water– hydroxide, water–halide, as well as non-hydrogen-bonded water–alkali clusters. In the hydrogen-bonded water–ion clusters, the building blocks are linked by hydrogen atoms, although the links are much stronger and longer-ranged than the normal hydrogen bonds between water molecules, because the monopole on the ion interacts with both permanent and induced dipoles on the water molecules. We find that self-interaction errors overbind the hydrogen-bonded water– ion clusters and that FLOSIC reduces the error and brings the binding energies into closer agreement with higher–level calculations. Here, the non-hydrogen-bonded water–alkali clusters are not significantly affected by self-interaction errors. Self-interaction corrected PBE predicts the lowest mean unsigned error in binding energies (≤ 50 meV/H 2 O) for hydrogen-bonded water–ion clusters. Self-interaction errors are also largely dependent on the cluster size, and FLOSIC does not accurately capture the subtle variation in all clusters, indicating the need for further refinement.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Finishing Surface Treatment of Potassium Titanyl Phosphate Single Crystals by Argon Cluster Ions

It is demonstrated that a argon cluster ion beam can be used for the finishing treatment of ultrasmooth surfaces (with initial root-mean-square roughness below 0.3 nm) of potassium titanyl phosphate single crystals. Analysis of the power spectral density function of surface roughness showed that cluster-ion irradiation leads to removal of residual chemical contaminations from the subsurface layer and produces additional smoothing of the crystal surface in a broad range of spatial frequencies (ν = 0.2–100 μm{sup –1}).

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Analysis of heterogeneous water vapor uptake by metal iodide cluster ions via differential mobility analysis-mass spectrometry

The sorption of vapor molecules onto pre-existing nanometer sized clusters is of importance in understanding particle formation and growth in gas phase environments and devising gas phase separation schemes. Here, we apply a differential mobility analyzer-mass spectrometer based approach to observe directly the sorption of vapor molecules onto iodide cluster ions of the form (MI){sub x}M{sup +} (x = 1-13, M = Na, K, Rb, or Cs) in air at 300 K and with water saturation ratios in the 0.01-0.64 range. The extent of vapor sorption is quantified in measurements by the shift in collision cross section (CCS) for each ion. We find that CCS measurements are sensitive enough to detect the transient binding of several vapor molecules to clusters, which shift CCSs by only several percent. At the same time, for the highest saturation ratios examined, we observed CCS shifts of up to 45%. For x < 4, cesium, rubidium, and potassium iodide cluster ions are found to uptake water to a similar extent, while sodium iodide clusters uptake less water. For x ≥ 4, sodium iodide cluster ions uptake proportionally more water vapor than rubidium and potassium iodide cluster ions, while cesium iodide ions exhibit less uptake. Measured CCS shifts are compared to predictions based upon a Kelvin-Thomson-Raoult (KTR) model as well as a Langmuir adsorption model. We find that the Langmuir adsorption model can be fit well to measurements. Meanwhile, KTR predictions deviate from measurements, which suggests that the earliest stages of vapor uptake by nanometer scale species are not well described by the KTR model.

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

Smoothing metallic glasses without introducing crystallization by gas cluster ion beam

We show that 30 keV Ar cluster ion bombardment of Ni{sub 52.5}Nb{sub 10}Zr{sub 15}Ti{sub 15}Pt{sub 7.5} metallic glass (MG) can remove surface mountain-like features and reduce the root mean square surface roughness from 12 nm to 0.7 nm. X-ray diffraction analysis reveals no crystallization after cluster ion irradiation. Molecular dynamics simulations show that, although damage cascades lead to local melting, the subsequent quenching rate is a few orders of magnitude higher than the critical cooling rate for MG formation, thus the melted zone retains its amorphous nature down to room temperature. These findings can be applied to obtain ultra-smooth MGs without introducing crystallization.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Study of cluster ions produced from ToF-SIMS analysis of a U-6%Nb target

Cluster ions have been previously observed during time-of-flight secondary ion mass spectrometry (ToF-SIMS) analysis of metals and metal oxides. Furthermore, we have used ToF-SIMS to investigate cluster ions formed from the hydrocarbon-containing overlayer, the mixed U and Nb surface oxide, and underlying metal of a U-6 %Nb (U6Nb) target. In the overlayer, we observe U x O y + oxides and U-species likely containing hydrocarbons. In the surface oxide, we observe UO 2 +, U 2 O 2 +, U 3 O 5 +, and U 4 O 6 + as the most intense ions for each family of oxide ions containing x U atoms. Nb oxides for NbO 1-2 - were only observed in negative polarity. In contrast to the oxide, analysis of the underlying U6Nb alloy resulted in repeating units of U n +, U n (Nb)+, and U n (Nb 2 ) + ions for n = 3–11 as the highest intensity ions for each family of ions containing n U atoms. Nb n + clusters were not observed. U n +, U n (Nb)+, and U n (Nb 2 )+ clusters containing C- and O-species were observed and were likely produced from soluble C or O species or precipitates known to be present in U6Nb.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗