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At least 1,675 records · Page 93

A Novel Measurement of the Anomalous Muon Spin Precession Frequency in the Muon $g-2$ Experiment at Fermilab

The Muon $g-2$ Experiment operated at Fermi National Accelerator Laboratory (FNAL, or Fermilab) between 2018 and 2023 to produce the world's most precise measurement of the muon's \textit{anomalous magnetic moment}, $a_\mu = \frac{g_\mu - 2}{2}$, which expresses the relative deviation in the muon's $g$-factor from a baseline theoretical expectation that $g_\mu = 2$. In the Standard Model of particle physics, $g_\mu > 2$ and hence $a_\mu > 0$ by a calculable amount that depends on all possible interactions between the muon and all other fundamental particles, including any potentially undiscovered interactions beyond the Standard Model. For this reason, measurements of the electron anomaly $a_e$ and later the muon anomaly $a_\mu$ have helped guide the development of the Standard Model since the inception of quantum field theory, and the measured value of $a_\mu$ provides a valuable constraint for new hypotheses that extend the Standard Model. As of 2006, the leading measurement and Standard Model prediction for $a_\mu$ exhibited tension at the level of about three standard deviations, motivating an improved measurement at Fermilab that could test the tension more precisely. The experiment functions by storing a polarized beam of $\mu^+$ in a uniform magnetic field, which simultaneously induces circular motion and spin precession. As the stored muons undergo the Michel decay $\mu^+ \to e^+ + \nu_e + \bar{\nu}_\mu$, mediated by the parity-violating weak interaction, the rest-frame $e^+$ emission direction is correlated with the parent $\mu^+$ spin orientation. Boosting into the laboratory frame encodes this correlation in the decay $e^+$ energy, which is higher when the emission (i.e. $\mu^+$ spin direction) is aligned with the $\mu^+$ momentum, and lower when opposite. Detectors then count the rate of high-energy decay $e^+$, which modulates at the difference between the $\mu^+$ revolution and spin precession frequencies. This observed frequency, called the \textit{anomalous spin precession frequency} $\omega_a$, is directly proportional to $a_\mu$. The extraction of $\omega_a$ proceeds by fitting the time spectrum of detected $e^+$, which requires precise modeling of the $\omega_a$ oscillation as well as any perturbations from beam dynamics and detector acceptance. Using the $\omega_a$ analysis presented in this work, based on Runs 4 -- 6 of the Muon $g-2$ Experiment at Fermilab, we find that $a_\mu = 0.001\,165\,920\,738(162)$ with a relative uncertainty of 139 parts per billion.

Barrett, Tyler [Cornell U.]↗

SPT-3G D1: Compton-$y$ maps using data from the SPT-3G and Planck surveys

We present thermal Sunyaev-Zel'dovich (tSZ) Compton-$y$ parameter maps constructed from two years (2019-2020) of observations with the South Pole Telescope (SPT) third-generation camera, SPT-3G, combined with data from the Planck satellite. Using a linear combination (LC) pipeline, we obtain a suite of reconstructions that explore different trade-offs between statistical sensitivity and suppression of astrophysical contaminants, including minimum-variance, CMB-deprojected, and CIB-deprojected $y$-maps. We validate these maps through different statistical techniques such as auto- and cross-power spectra with large-scale structure tracers as well as stacking on cluster locations. These tests are used to understand the balance between noise and astrophysical foreground residuals (such as the CIB) in combination with the recovery of the tSZ signal for different maps. For example, results from stacking at the location of clusters confirm the robustness of the recovered tSZ signal over the $\sim 1500\: {\rm deg}^2$ SPT-3G survey field used in this analysis. The high-resolution and low-noise maps produced here provide an important cosmological tool for future studies, including measurements of the Compton-$y$ map power spectrum, cross-correlations with other tracers of the large-scale structure, detailed modeling of cluster pressure profiles, and study of the thermodynamic state of the baryons in the Universe.

Maniyar, A. S. [Harvard-Smithsonian Ctr. Astrophys↗

Influence of Fe ions on structural, optical and thermal properties of SnO{sub 2} nanoparticles

In the present work, Fe doped SnO{sub 2} nanoparticles with the composition Sn{sub 1-x}Fe{sub x}O{sub 2} (x = 0, 0.02, 0.04 and 0.06) have been successfully synthesized using sol-gel auto combustion technique. The samples are characterized by X-ray diffraction (XRD), Scanning electron microscopy (SEM), Energy dispersive X-ray analysis (EDAX), Ultraviolet (UV-Visible) absorption spectroscopy and thermal gravimetric analysis (TGA). The XRD study shows that all the samples have been found in tetragonal rutile structure without any extra phase and average crystallite size which lies in the range of 6-17 nm. The EDAX spectrum confirmed the doping of Fe ion into tin oxide nanomaterial. The optical band gap of doped SnO{sub 2} is found to decrease with increasing Fe ion concentration, which is due to the formation of donor energy levels in the actual band gap of SnO{sub 2}.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

Two-Dimensional Neutronic and Fuel Cycle Analysis of the Transatomic Power Molten Salt Reactor

This status report presents the results from the first phase of the collaboration between Transatomic Power Corporation (TAP) and Oak Ridge National Laboratory (ORNL) to provide neutronic and fuel cycle analysis of the TAP core design through the Department of Energy Gateway for Accelerated Innovation in Nuclear, Nuclear Energy Voucher program. The TAP design is a molten salt reactor using movable moderator rods to shift the neutron spectrum in the core from mostly epithermal at beginning of life to thermal at end of life. Additional developments in the ChemTriton modeling and simulation tool provide the critical moderator-to-fuel ratio searches and time-dependent parameters necessary to simulate the continuously changing physics in this complex system. Results from simulations with these tools show agreement with TAP-calculated performance metrics for core lifetime, discharge burnup, and salt volume fraction, verifying the viability of reducing actinide waste production with this design. Additional analyses of time step sizes, mass feed rates and enrichments, and isotopic removals provide additional information to make informed design decisions. This work further demonstrates capabilities of ORNL modeling and simulation tools for analysis of molten salt reactor designs and strongly positions this effort for the upcoming three-dimensional core analysis.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DISCOVERY OF X-RAY EMISSION FROM THE GALACTIC SUPERNOVA REMNANT G32.8-0.1 WITH SUZAKU

We present the first dedicated X-ray study of the supernova remnant (SNR) G32.8−0.1 (Kes 78) with Suzaku. X-ray emission from the whole SNR shell has been detected for the first time. The X-ray morphology is well correlated with the emission from the radio shell, while anti-correlated with the molecular cloud found in the SNR field. The X-ray spectrum shows not only conventional low-temperature (kT ∼ 0.6 keV) thermal emission in a non-equilibrium ionization state, but also a very high-temperature (kT ∼ 3.4 keV) component with a very low ionization timescale (∼2.7 × 10{sup 9} cm{sup −3} s), or a hard nonthermal component with a photon index Γ ∼ 2.3. The average density of the low-temperature plasma is rather low, of the order of 10{sup −3}–10{sup −2} cm{sup −3}, implying that this SNR is expanding into a low-density cavity. We discuss the X-ray emission of the SNR, also detected in TeV with H.E.S.S., together with multi-wavelength studies of the remnant and other gamma-ray emitting SNRs, such as W28 and RCW 86. Analysis of a time-variable source, 2XMM J185114.3−000004, found in the northern part of the SNR, is also reported for the first time. Rapid time variability and a heavily absorbed hard-X-ray spectrum suggest that this source could be a new supergiant fast X-ray transient.

79 ASTRONOMY AND ASTROPHYSICS↗

Utilizing Distributed Heterogeneous Computing with PanDA in ATLAS

In recent years, advanced and complex analysis workflows have gained increasing importance in the ATLAS experiment at CERN, one of the large scientific experiments at LHC. Support for such workflows has allowed users to exploit remote computing resources and service providers distributed worldwide, overcoming limitations on local resources and services. The spectrum of computing options keeps increasing across the Worldwide LHC Computing Grid (WLCG), volunteer computing, high-performance computing, commercial clouds, and emerging service levels like Platform-as-a-Service (PaaS), Container-as-a-Service (CaaS) and Function-as-a-Service (FaaS), each one providing new advantages and constraints. Users can significantly benefit from these providers, but at the same time, it is cumbersome to deal with multiple providers, even in a single analysis workflow with fine-grained requirements coming from their applications’ nature and characteristics. In this paper, we will first highlight issues in geographically-distributed heterogeneous computing, such as the insulation of users from the complexities of dealing with remote providers, smart workload routing, complex resource provisioning, seamless execution of advanced workflows, workflow description, pseudointeractive analysis, and integration of PaaS, CaaS, and FaaS providers. We will also outline solutions developed in ATLAS with the Production and Distributed Analysis (PanDA) system and future challenges for LHC Run4.

97 MATHEMATICS AND COMPUTING↗

Surface analysis insight note: X‐ray photoelectron spectroscopy analysis of battery electrodes—Challenges with nickel–manganese–cobalt and Li examples using an Al Kα x‐ray source

X‐ray photoelectron spectroscopy (XPS) has become a highly important tool for the analysis of battery materials and components. However, both anecdotal and detailed analysis of selected parts of the literature indicate that many reports of XPS on battery electrodes have significant analysis or data flaws. In this paper, we highlight several of the common challenges that analysts face when using XPS for battery materials, pointing to recent literature that addresses many of the critical issues associated with sample preparation as well as data collection and analysis. A common error for battery materials (and other materials) involves ignoring peak overlaps and interferences. Specifically, when a “minor” peak associated with a component in relatively high concentration overlaps or contributes to the primary peak (or one recommended for quantitative analysis) from a different element in the material. Overlap issues apply to many battery electrodes composed of many elements with complex photoelectron peak structures, as well as those involving peaks with seemingly simpler spectral envelopes such as Li and F. Examples of issues associated with battery systems are highlighted by a discussion of challenges associated with XPS analysis of Li and nickel–manganese–cobalt (NMC) electrodes in battery systems. Lithium analysis has challenges associated with the preparation and an often‐unrecognized peak overlap with F. In our laboratory and in the literature, NMC electrodes are often examined and new XPS users do not always recognize interference of the Auger signal from F KLL (in or on the electrode) with Ni 2p photoelectron spectrum when generated with Al Kα X‐rays. The use of simulated spectra involving both F and NiO demonstrates the extent of F Auger contributions to the Ni 2p signal strength as a function of the F/Ni atom ratio in the material and suggests spectra information that can be used to identify how significant effects will be on the resultant spectra. Our analysis demonstrates that in many cases overlap issues are significant for real electrode materials.

25 ENERGY STORAGE↗

Atacama Cosmology Telescope: Constraints on prerecombination early dark energy

The early dark energy (EDE) scenario aims to increase the value of the Hubble constant (H0) inferred from cosmic microwave background (CMB) data over that found in the standard cosmological model (Λ CDM ), via the introduction of a new form of energy density in the early Universe. The EDE component briefly accelerates cosmic expansion just prior to recombination, which reduces the physical size of the sound horizon imprinted in the CMB. Previous work has found that nonzero EDE is not preferred by Planck CMB power spectrum data alone, which yield a 95% confidence level (C.L.) upper limit f EDE < 0.087 on the maximal fractional contribution of the EDE field to the cosmic energy budget. In this paper, we fit the EDE model to CMB data from the Atacama Cosmology Telescope (ACT) data release 4. We find that a combination of ACT, large-scale Planck TT (similar to WMAP), Planck CMB lensing, and BAO data prefers the existence of EDE at >99.7 % C .L . : f EDE = 0.091$^{+0.020}_{-0.036}$, with H 0 = 70.9$^{+1.0}_{-2.0}$ km/s/Mpc (both 68% C.L.). From a model-selection standpoint, we find that EDE is favored over Λ CDM by these data at roughly 3 σ significance. In contrast, a joint analysis of the full Planck and ACT data yields no evidence for EDE, as previously found for Planck alone. We show that the preference for EDE in ACT alone is driven by its TE and EE power spectrum data. The tight constraint on EDE from Planck alone is driven by its high-ℓ TT power spectrum data. Understanding whether these differing constraints are physical in nature, due to systematics, or simply a rare statistical fluctuation is of high priority. Here, the best-fit EDE models to ACT and Planck exhibit coherent differences across a wide range of multipoles in TE and EE, indicating that a powerful test of this scenario is anticipated with near-future data from ACT and other ground-based experiments.

79 ASTRONOMY AND ASTROPHYSICS↗

A Comparison of Maps and Power Spectra Determined from South Pole Telescope and Planck Data

We study the consistency of 150 GHz data from the South Pole Telescope (SPT) and 143 GHz data from the \textit{Planck} satellite over the 2540 $\text{deg}^2$ patch of sky covered by the SPT-SZ survey. We first visually compare the maps and find that the map residuals appear consistent with noise after we account for differences in angular resolution and filtering. To make a more quantitative comparison, we calculate (1) the cross-spectrum between two independent halves of SPT 150 GHz data, (2) the cross-spectrum between two independent halves of \textit{Planck} 143 GHz data, and (3) the cross-spectrum between SPT 150 GHz and \textit{Planck} 143 GHz data. We find the three cross-spectra are well-fit (PTE = 0.30) by the null hypothesis in which both experiments have measured the same sky map up to a single free parameter characterizing the relative calibration between the two. As a by-product of this analysis, we improve the calibration of SPT data by nearly an order of magnitude, from 2.6\% to 0.3\% in power; the best-fit power calibration factor relative to the most recent published SPT calibration is $1.0174 \pm 0.0033$. Finally, we compare all three cross-spectra to the full-sky \textit{Planck} $143 \times 143$ power spectrum and find a hint ($\sim$1.5$\sigma$) for differences in the power spectrum of the SPT-SZ footprint and the full-sky power spectrum, which we model and fit as a power law in the spectrum. The best-fit value of this tilt is consistent between the three cross-spectra in the SPT-SZ footprint, implying that the source of this tilt---assuming it is real---is a sample variance fluctuation in the SPT-SZ region relative to the full sky. Despite the precision of our tests, we find no evidence for systematic errors in either data set. The consistency of cosmological parameters derived from these datasets is discussed in a companion paper.

79 ASTRONOMY AND ASTROPHYSICS↗

Analysis of physics-based preconditioning for single-phase subchannel equations

The (single-phase) subchannel approximations are used throughout nuclear engineering to provide an efficient flow simulation because the computational burden is much smaller than for computational fluid dynamics (CFD) simulations, and empirical relations have been developed and validated to provide accurate solutions in appropriate flow regimes. Here, the subchannel equations have been recast in a residual form suitable for a multi-physics framework. The Eigen spectrum of the Jacobian matrix, along with several potential physics-based preconditioning approaches, are evaluated, and the the potential for improved convergence from preconditioning is assessed. The physics-based preconditioner options include several forms of reduced equations that decouple the subchannels by neglecting crossflow, conduction, and/or both turbulent momentum and energy exchange between subchannels. Eigen-scopy analysis shows that preconditioning moves clusters of eigenvalues away from zero and toward one. A test problem is run with and without preconditioning. Without preconditioning, the solution failed to converge using GMRES, but application of any of the preconditioners allowed the solution to converge. (authors)

97 MATHEMATICS AND COMPUTING↗

Advection of passive magnetic field by the Gaussian velocity field with finite correlations in time and spatial parity violation

Using the field theoretic renormalization group technique the model of passively advected weak magnetic field by an incompressible isotropic helical turbulent flow is investigated up to the second order of the perturbation theory (two-loop approximation) in the framework of an extended Kazantsev-Kraichnan model of kinematic magnetohydrodynamics. Statistical fluctuations of the velocity field are taken in the form of a Gaussian distribution with zero mean and defined noise with finite correlations in time. The two-loop analysis of all possible scaling regimes is done and the influence of helicity on the stability of scaling regimes is discussed and shown in the plane of exponents ɛ − η, where ɛ characterizes the energy spectrum of the velocity field in the inertial range E ∞ k{sup 1−2ε}, and η is related to the correlation time at the wave number k which is scaled as k {sup −2+η}. It is shown that in non-helical case the scaling regimes of the present vector model are completely identical and have also the same properties as those obtained in the corresponding model of passively advected scalar field. Besides, it is also shown that when the turbulent environment under consideration is helical then the properties of the scaling regimes in models of passively advected scalar and vector (magnetic) fields are essentially different. The results demonstrate the importance of the presence of a symmetry breaking in a given turbulent environment for investigation of the influence of an internal tensor structure of the advected field on the inertial range scaling properties of the model under consideration and will be used in the analysis of the influence of helicity on the anomalous scaling of correlation functions of passively advected magnetic field.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Quantum simulation of boson-related Hamiltonians: techniques, effective Hamiltonian construction, and error analysis

Elementary quantum mechanics proposes that a closed physical system consistently evolves in a reversible manner. However, control and readout necessitate the coupling of the quantum system to the external environment, subjecting it to relaxation and decoherence. Consequently, system-environment interactions are indispensable for simulating physically significant theories. A broad spectrum of physical systems in condensed-matter and high-energy physics, vibrational spectroscopy, and circuit and cavity QED necessitates the incorporation of bosonic degrees of freedom, such as phonons, photons, and gluons, into optimized fermion algorithms for near-future quantum simulations. In particular, when a quantum system is surrounded by an external environment, its basic physics can usually be simplified to a spin or fermionic system interacting with bosonic modes. Nevertheless, troublesome factors such as the magnitude of the bosonic degrees of freedom typically complicate the direct quantum simulation of these interacting models, necessitating the consideration of a comprehensive plan. This strategy should specifically include a suitable fermion/boson-to-qubit mapping scheme to encode sufficiently large yet manageable bosonic modes, and a method for truncating and/or downfolding the Hamiltonian to the defined subspace for performing an approximate but highly accurate simulation, guided by rigorous error analysis. In this pedagogical tutorial review, we aim to provide such an exhaustive strategy, focusing on encoding and simulating certain bosonic-related model Hamiltonians, inclusive of their static properties and time evolutions. Specifically, we emphasize two aspects: (1) the discussion of recently developed quantum algorithms for these interacting models and the construction of effective Hamiltonians, and (2) a detailed analysis regarding a tightened error bound for truncating the bosonic modes for a class of fermion-boson interacting Hamiltonians.

bosonic Hamiltonian↗

Simulations of the infrared, Raman, and 2D-IR photon echo spectra of water in nanoscale silica pores

Vibrational spectroscopy is frequently used to characterize nanoconfined liquids and probe the effect of the confining framework on the liquid structure and dynamics relative to the corresponding bulk fluid. However, it is still unclear what molecular-level information can be obtained from such measurements. In this paper, we address this question by using molecular dynamics (MD) simulations to reproduce the linear infrared (IR), Raman, and two-dimensional IR (2D-IR) photon echo spectra for water confined within hydrophilic (hydroxyl-terminated) silica mesopores. To simplify the spectra the OH stretching region of isotopically dilute HOD in D{sub 2}O is considered. An empirical mapping approach is used to obtain the OH vibrational frequencies, transition dipoles, and transition polarizabilities from the MD simulations. The simulated linear IR and Raman spectra are in good general agreement with measured spectra of water in mesoporous silica reported in the literature. The key effect of confinement on the water spectrum is a vibrational blueshift for OH groups that are closest to the pore interface. The blueshift can be attributed to the weaker hydrogen bonds (H-bonds) formed between the OH groups and silica oxygen acceptors. Non-Condon effects greatly diminish the contribution of these OH moieties to the linear IR spectrum, but these weaker H-bonds are readily apparent in the Raman spectrum. The 2D-IR spectra have not yet been measured and thus the present results represent a prediction. The simulated spectra indicates that it should be possible to probe the slower spectral diffusion of confined water compared to the bulk liquid by analysis of the 2D-IR spectra.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Comprehensive characterization of hepatocyte-derived extracellular vesicles identifies direct miRNA-based regulation of hepatic stellate cells and DAMP-based hepatic macrophage IL-1ß and IL-17 upregulation in alcoholic hepatitis mice.

Extracellular vesicles (EVs) have been growingly recognized as biomarkers and mediators of alcoholic liver disease (ALD) in human and mice. Here we characterized hepatocyte-derived EVs (HC-EVs) and their cargo for their biological functions in a novel murine model that closely resembles liver pathology observed in patients with alcoholic hepatitis (AH), the most severe spectrum of ALD. The number of circulating EVs and HC-EVs were significantly increased by 10-fold in AH mice compared to control mice. The miRNA(miR)-seq analysis detected 20 up-regulated and 4 down-regulated miRNAs (P < 0.001-0.05) in AH-HC-EVs. Treatment of murine primary hepatic stellate cells (HSCs) with AH-HC-EVs induced ?-SMA (P < 0.05) and Col1a1 (P < 0.001). Smad7, Nr1d2, and Rora genes which regulate HSC activation were predicted targets of 17 miRs up-regulated in AH-HC-EVs. Among them were miR-27a and miR-181 which upon transfection in HSCs, repressed Nr1d2, the HSC quiescence marker. AH-HC-EVs were also enriched in organelle proteins and mitochondrial DNA (10-fold, P < 0.05) and upregulated IL-1??and IL-17 production by hepatic macrophages (HMs) from AH mice in a TLR9-dependent manner. These results demonstrate HC-EV release is intensified in AH and suggest that AH-HC-EVs orchestrate liver fibrogenesis by directly targeting HSC quiescence transcripts via a unique set of miRNAs and by amplifying HSC activation via DAMP-based induction of profibrogenic IL-1? and IL-17 by HMs.

AH, hepatocyte-derived EVs, miRNAs, DAMPs, HSC act↗

Performance-based ECCS cladding acceptance criteria: A new simulation approach

The U. S. Nuclear Regulatory Commission is currently proposing rulemaking to revise the Loss Of Coolant Accident (LOCA) and therefore the Emergency Core Cooling System (ECCS) acceptance criteria, to include the effects of higher burnup on cladding performance as well as to address other technical issues. As motivated by the new rule, the need to use advanced cladding designs may be a result. A loss of operational margin may result due to the more restrictive cladding embrittlement criteria. Initial and future compliance with the rule may significantly increase vendor workload and licensee cost, as a spectrum of fuel rod initial burnup states may need to be analyzed to demonstrate compliance. Consequently, there will be an increased focus on licensee decision making related to LOCA analysis to minimize cost and impact, and to manage margin. The study here presented has been part of a big project used to investigate technical issues and approaches for future industrial applications within the Risk-Informed Safety Margin Characterization (RISMC) Pathway. Specifically, the primary aim of this study is to lay out a roadmap to demonstrate the application of the new methodology. Furthermore, the present analysis shows a simplified version of the methodology of an industrial application on the Core Design and the Multi-Cycle Analysis.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

A comprehensive review of nonlinear oscillators in hydrokinetic energy harnessing using flow-induced vibrations

A comprehensive review of hydrokinetic energy converters based on alternating lift technology (ALT) is provided. Emphasis is on nonlinear oscillators based on Flow Induced Vibration (FIV) or Oscillation (FIO). Due to strong coupling in Fluid-Structure Interaction (FSI), and in order to maximize the hydrokinetic harnessed energy, design of nonlinear oscillators and analysis by model tests or computational fluid dynamics dominates this area. Research confirmed that the nonlinear oscillator can harvest energy from a stochastic excitation modeled by a generic wide spectrum, and overcome the most severe oscillator limitations: specifically, the need for continuous frequency tuning due to the narrow bandwidth response, and low efficiency outside the narrow bandwidth oscillator response. This review covers the following aspects of nonlinear oscillators in ALT converters: (1) Geometric changes in oscillator cross-section; e.g., circular, square, rectangular, or trilateral shapes. (2) Passive turbulence control of FIV/FIO. (3) Position based nonlinear stiffness. (4) Multi-cylinder synergistic FIV/FIO. (5) Mechanically linked oscillators. (6) Velocity-based, nonlinear, adaptive harnessing damping.

42 ENGINEERING↗

Phantom Electrons in Mesoporous Nanocrystalline SnO 2 Thin Films with Cation-Dependent Reduction Onsets

Here, mesoporous thin films comprised of ~15 nm diameter SnO 2 nanocrystallites were synthesized and characterized in acetonitrile electrolytes by electrochemical and spectroscopic techniques. Spectroelectrochemical reduction of the thin films resulted in broad, non-superimposable UV/vis absorption changes. Simultaneous analysis of potential-dependent spectra, by a process termed “potential associated spectra”, resulted in the identification of three unique absorption spectra for reduced SnO 2 , while only one spectrum was identified for TiO 2 . Reduction of SnO 2 resulted in the appearance of (1) a broad absorption that spans across the visible and near-IR regions, (2) a blue-shifted fundamental absorption, and (3) an absorption band in the blue region. The absorption onsets were dependent on the electrolyte cation, present as the perchlorate salt of Li + , Na + , Mg 2+ , Ca 2+ , and TBA + , where TBA + is tetrabutylammonium. Correlations between the charge within the thin film and the absorbance intensity revealed that significant charge was transferred to SnO 2 films before significant visible color changes were observed. This suggested the presence of electrons within the SnO 2 thin films that did not absorb visible light and were termed “phantom electrons”.

36 MATERIALS SCIENCE↗

Flash Communication: Boron K-edge XAS and TDDFT Studies of Covalent Metal–Ligand Bonding in Ni(C 2 B 9 H 11 ) 2

Ligand K-edge X-ray absorption spectroscopy (XAS), a technique that can measure variations in covalent metal–ligand bonding, has rarely been used to assess covalency in complexes containing metal–boron bonds. Here we describe ligand K-edge XAS and TDDFT studies of the Ni dicarbollide complex Ni(C 2 B 9 H 11 ) 2 (1) and the Ni-free salt (HNMe 3 )(C 2 B 9 H 12 ) (L1). The XAS spectrum for 1 reveals a pre-edge feature indicative of covalent Ni–B bonding, which is corroborated by time-dependent density functional theory (TDDFT) calculations and comparative analysis to L1 and inner-shell electron energy loss spectroscopy (ISEELS) collected on the same Ni complex.

Boron↗