SEARCH · Engineering Papers

Results for “4D+ phases”

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.

SourceResearch connectionFrom yearThrough year

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 55 records · Page 3

All sources NASA NTRS DOE OSTI

DOE OSTI2025

Interaction of magnetic fields with spinons in a fractionalized state

The 4d-electron trimer lattice Ba₄Nb₁₋ₓRu₃₊ₓO₁₂ exhibits either a quantum spin liquid (QSL) or a heavy-fermion strange metal (HFSM) phase, depending on Nb content. In the QSL state, itinerant spinons act as effective heat carriers, enhancing thermal conductivity. Strikingly, applying a magnetic field up to 14 T causes an abrupt, up-to-5000% increase in heat capacity below 150 mK, disrupting the linear temperature dependence typical of both phases. Meanwhile, AC susceptibility and electrical resistivity remain nearly unchanged, while thermal conductivity drops by up to 40% below 4 K. These results suggest spinons, despite being charge-neutral, are highly sensitive to magnetic fields at low temperatures. We propose that the magnetic field could induce Anderson localization of spinons, creating emergent non-magnetic two-level systems responsible for the Schottky-like anomaly in heat capacity. These findings point to a previously unexplored regime of spinon dynamics, potentially governed by field-induced localization and distinct from conventional magnetic or transport signatures.

Condensed-matter physics↗

NASA NTRS2017

Current Safety Nets Within the U.S. National Airspace System

There are over 70,000 flights managed per day in the National Airspace System, with approximately 7,000 aircraft in the air over the United States at any given time. Operators of each of these flights would prefer to fly a user-defined “4D” trajectory (4DT), which includes arrival and departure times; preferred gates and runways at the airport; efficient, wind-optimal routes for departure, cruise and arrival phase of flight; and fuel efficient altitude profiles. To demonstrate the magnitude of this achievement a single flight from Los Angeles to Baltimore, accesses over 35 shared or “constrained” resources that are managed by roughly 30 air traffic controllers (at towers, approach control and en route sectors); along with traffic managers at 12 facilities, using over 22 different, independent automation system (including TBFM, ERAM, STARS, ASDE-X, FSM, TSD, GPWS, TCAS, etc.). In addition, dispatchers, ramp controllers and others utilize even more systems to manage each flight’s access to operator-managed resources. Flying an ideal 4DT requires successful coordination of all flight constraints among all flights, facilities, operators, pilots and controllers. Additionally, when conditions in the NAS change, the trajectories of one or more aircraft may need to be revised to avoid loss of flight efficiency, predictability, separation or system throughput. The Aviation Safety Network has released the 2016 airliner accident statistics showing a very low total of 19 fatal airliner accidents, resulting in 325 fatalities1. Despite several high profile accidents, the year 2016 turned out to be a very safe year for commercial aviation, Aviation Safety Network data show. Over the year 2016 the Aviation Safety Network recorded a total of 19 fatal airliner accidents [1], resulting in 325 fatalities. This makes 2016 the second safest year ever, both by number of fatal accidents as well as in terms of fatalities. In 2015 ASN recorded 16 accidents while in 2013 a total of 265 lives were lost. How can we keep it that way and not upset the apple cart by premature insertion of innovative technologies, functions, and procedures? In aviation, safety nets function as the last system defense against incidents and accidents. Current ground-based and airborne safety nets are well established and development to make them more efficient and reliable continues. Additionally, future air traffic control safety nets may emerge from new operational concepts.

Smith, Brian E.↗

DOE OSTI2025

Time at Temperature Abstract and Intern Poster

Current NRC regulations for BWR operations dictate that any occurrence reaching the point of Departure from Nucleate Boiling (DNB) disqualifies the use of the fuel rod for further reactor operation. That criteria does not account for duration of rate of the power increase, the corresponding effects on material properties or rewetting that may occur. Previous Anticipated Operational Occurrences (AOOs) show short durations power increase that may require limited amounts of heat removal. Industrial experience has shown evidence that fuel can reach dryout yet continue to safely operate in regular reactor conditions. The gap in research into such occurrences is the motivation for a series of experiments, including this current work. Time-at-Temperature experiments aim to identify and characterize the microstructural changes in Zircaloy-2 under oxygen-free high temperatures. This work uses the FlashDSC instrument to rapidly ramp up and down the temperature of a focus ion beam (FIB) prepared large area lift-out (LALO) of Zircaloy-2 at a rate of 10,000 K/s to desired values. The focus is to characterize the microstructure evolution, if any, of Zircaloy-2 that may impact its performance under typical BWR conditions. This characterization includes analyzing grain structure and size, secondary phase particle (SPPs) size, shape, composition, and location using Transmission Electron Microscopy (TEM). Further data collection and analysis is in progress including diffraction pattern indexing and 4D STEM processing. While current results focus on the testing and characterizing unirradiated material, future plans include expansion to irradiated material to explore the effects of rapid transition rates seen in DNB and dryout conditions on irradiationg damage and defect annealing.

36 - MATERIALS SCIENCE↗

DOE OSTI2026

Simplex‐based model for nanoparticle grain identification in four‐dimensional scanning transmission electron microscopy data

Grain identification in polycrystalline nanoparticles, for example, determining which crystal phases are present at each spatial location, is fundamental to materials characterisation. This is particularly challenging when grains overlap extensively, as commonly occurs in four-dimensional scanning transmission electron microscopy (4D-STEM) datasets. We propose a simplex-based model (SBM) in which each simplex vertex represents the diffraction pattern (DP) of a pure grain, and the simplex edges and interior represent overlapping grains. Our SBM grain identification algorithm operates on the Bragg disk (BD) data matrix distilled from the 4D-STEM data to identify the grain membership at each scan position, together with a BD feature matrix whose columns represent the DPs for each constituent grain, which is important for identifying the crystal structure of each grain. We solve the model using a two-stage algorithm. In Stage 1, we adapt a linear mixing algorithm to estimate an initial BD feature matrix whose columns represent DPs of potentially overlapping grains. Our Stage 2 algorithm incorporates sparsity considerations to transform the initial BD feature matrix so that its columns represent DPs of pure grains. Using simulated datasets with various grain configurations, we demonstrate that SBM recovers both the BD feature matrix and membership maps more accurately than existing methods, even when a grain lacks any pure region and completely overlaps with other grains.

4D-STEM segmentation↗

DOE OSTI2025

Symmetry progression and band vs Mott character of CdPS 3 under pressure

Complex chalcogenides are renowned for their tunable electronic, magnetic, and optical properties under external stimuli. The MPX 3 family (M = Mn, Ni, Co, V; X = S, Se) is a platform for many exciting discoveries—especially under compression—although CdPS3 is thought to be different because the Cd center possesses a filled 4d shell, which precludes Mottness. Here, we combine synchrotron-based infrared absorbance and Raman scattering spectroscopies with diamond anvil cell techniques, complementary lattice dynamics calculations, and an analysis of the energy landscape to reveal a series of structural phase transitions in CdPS 3 . We find four distinct pressure-driven transitions, with low frequency modes detectable over the full 35 GPa range of our investigation. A group–subgroup analysis along with our first-principles calculations allows us to partially unravel the space group sequence. For instance, the first critical pressure is a monoclinic C2/m to trigonal $\overline{R}$3 transition at 10 GPa. Despite the softness and overall sensitivity to pressure, we do not locate an insulator-to-metal transition in this pressure range, indicating that the energy scale for gap closure is significantly higher than expected. We discuss these findings in terms of force-induced color change and Mott vs band character in this system.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

Unveiling and Mapping Polymorphs in Fluorite Y2TiO5 Using 4D-STEM and Unsupervised Machine Learning

Y2TiO5 belongs to the Ln2TiO5 (Ln = lanthanide or Y) family of ceramic materials and exhibits a range of desirable material properties such as radiation tolerance, frustrated magnetism, and large dielectric constant. However, understanding the complex crystal structure of Y2TiO5 remains elusive, given that Y2TiO5 can adopt multiple polymorphs such as cubic, orthorhombic, and hexagonal phases within the lattice. In this work, we report a detailed structural analysis of Y2TiO5 using four-dimensional scanning transmission electron microscopy coupled with unsupervised machine learning. The pyrochlore nanodomains, characterized by the ordered arrangement of yttrium cations on the A site of their A2BO5 structure, are present within the matrix of a predominantly fluorite-structured Y2TiO5 along with a third polymorph, the hexagonal phase. The pyrochlore phase is found to form 2 nm boundary regions around hexagonal phase stacking faults, highlighting the potential influence of the hexagonal phase on the occurrence and distribution of the pyrochlore phase. Lastly, we identify a unique pyrochlore phase with asymmetric arrangement of cation ordering along a single planar direction. Our findings provide invaluable insights into the possible mechanisms stabilizing pyrochlore nanodomains within the fluorite lattice of Y2TiO5.

36 MATERIALS SCIENCE↗

NASA NTRS2002

D-Wave Resonances in Positronium Hydride

The problem of calculating the position and width of the lowest-lying (L = 0, 1) resonances in the Ps + H scattering system has recently been re-examined by the authors [1]. In the model used, resonances axe assumed generated by bound Rydberg states in the closed re-arranged channel [e(+) + H(-)]. This infinite series of Coulomb bound states are shifted somewhat by the coupling with the open scattering channel [Ps + H]. Estimates using this approach, first carried out by one of the authors [2] using a simple form of scattering wavefunction, indicated an anticipated small shift of resonance away from the Rydberg energy in the S-wave (L = 0). More recent results by Ho and Yan [3] using the complex-rotation method showed unexpected significant shifting in the P (L = 1) and D (L = 2)-wave resonance energies from their respective unperturbed values. Our re-calculation of the resonances [I I for L = 0 and I indicates that, in each case, reasonably consistent resonance energies are obtained by coupling the two lowest lying states (IS and 2S for L = 0 and 2P and 3P for L = 1). For each L it is the higher state (2S and 3P, respectively) that produces the resonance. The lower state (1S and 2P, respectively) is effective only in increasing the non-resonant phase shift. In this work we extend the model to L = 2 (D-waves). Our results show that, unlike the S and P-waves, the 313-state alone produces a resonant energy that is very close to the result of Yan and Ho [3]. Inclusion of the 4D-state produces a second resonance in the scattering system shifted up slightly from its unperturbed Rydberg energy.

Drachman, Richard J.↗

NASA NTRS2011

NASA Tech Briefs, June 2011

Topics covered include: Wind and Temperature Spectrometry of the Upper Atmosphere in Low-Earth Orbit; Health Monitor for Multitasking, Safety-Critical, Real-Time Software; Stereo Imaging Miniature Endoscope; Early Oscillation Detection Technique for Hybrid DC/DC Converters; Parallel Wavefront Analysis for a 4D Interferometer; Schottky Heterodyne Receivers With Full Waveguide Bandwidth; Carbon Nanofiber-Based, High-Frequency, High-Q, Miniaturized Mechanical Resonators; Ultracapacitor-Based Uninterrupted Power Supply System; Coaxial Cables for Martian Extreme Temperature Environments; Using Spare Logic Resources To Create Dynamic Test Points; Autonomous Coordination of Science Observations Using Multiple Spacecraft; Autonomous Phase Retrieval Calibration; EOS MLS Level 1B Data Processing Software, Version 3; Cassini Tour Atlas Automated Generation; Software Development Standard Processes (SDSP); Graphite Composite Panel Polishing Fixture; Material Gradients in Oxygen System Components Improve Safety; Ridge Waveguide Structures in Magnesium-Doped Lithium Niobate; Modifying Matrix Materials to Increase Wetting and Adhesion; Lightweight Magnetic Cooler With a Reversible Circulator; The Invasive Species Forecasting System; Method for Cleanly and Precisely Breaking Off a Rock Core Using a Radial Compressive Force; Praying Mantis Bending Core Breakoff and Retention Mechanism; Scoring Dawg Core Breakoff and Retention Mechanism; Rolling-Tooth Core Breakoff and Retention Mechanism; Vibration Isolation and Stabilization System for Spacecraft Exercise Treadmill Devices; Microgravity-Enhanced Stem Cell Selection; Diagnosis and Treatment of Neurological Disorders by Millimeter-Wave Stimulation; Passive Vaporizing Heat Sink; Remote Sensing and Quantization of Analog Sensors; Phase Retrieval for Radio Telescope and Antenna Control; Helium-Cooled Black Shroud for Subscale Cryogenic Testing; Receive Mode Analysis and Design of Microstrip Reflectarrays; and Chance-Constrained Guidance With Non-Convex Constraints.

Source record↗

DOE OSTI2026

The incommensurate modulation of tetragonal tungsten bronze quantified by high resolution 4D STEM

Many members of the tetragonal tungsten bronze (TTB) family of oxides display an incommensurate periodic lattice distortion, the nature of which has been the subject of some controversy. Here we present a study of this structural modulation in the relaxor ferroelectric Ba 5 SmSn 3 Nb 7 O 30 (BSSN) by quantitative scanning transmission electron microscopy (STEM). Additionally, we characterize the modulation in BSSN by employing a fast, pixelated direct electron detector to perform high resolution phase contrast STEM imaging of the crystalline lattice. By quantitatively analyzing the images, we visualize the atomic structural correlations present in the material on both the cation and anion sublattices. This analysis reveals the incommensurate structure to have an octahedral tilting pattern and cooperative A2 site cation displacements, analogous to an Ama2 commensurate cell. Finally, we show that the modulation is composed of a structural motif with a period of 3 x $d_{1\bar{1}0}$ and modified by discommensurations, likely arise from frustrated octahedral tilting in the odd-valued periodicity.

Differential phase contrast↗

DOE OSTI2024

Real-space visualization of atomic displacements in a long-wavelength charge density wave using cryogenic 4D-STEM

EuA⁢l 4 , a known skyrmion magnet, represents a class of materials that show complex electronic behaviors involving long-wavelength charge density wave (CDW). Here we realize direct real-space imaging of the concomitant periodic lattice distortion (PLD) with picometer precision in EuA⁢l 4 . Simultaneous imaging of microstructure, polarization, and interatomic distance is made possible using cryogenic four-dimensional scanning transmitting electron microscopy (cryo-4DSTEM). With this approach, we determined that the PLD in EuA⁢l 4 incorporates two out-of-phase atomic displacement modes on the Eu and Al sublattices. The PLD introduces periodic local symmetry fluctuations from the average symmetry of the bulk EuA⁢l 4 crystal. This critical local structural insight helps understanding of charge-spin-lattice couplings behind the intertwined quantum order in EuA⁢l 4 . Furthermore, our results also demonstrate cryo-4DSTEM as an indispensable approach for probing CDW and related quantum materials at low temperatures.

Ni, Haoyang↗

DOE OSTI2025

Precision Timing in CMS at the HL-LHC: Current Progress on Validation and Production

During the High Luminosity phase of LHC, up to 200 proton-proton collisions per bunch crossing will bring severe challenges for event reconstruction. To mitigate pileup effects, an extended upgrade program of the CMS experiment is expected. Among which, a new timing layer, the MIP Timing Detector (MTD), will be integrated between the tracker and the calorimeters. With a time resolution of 30-60 ps, the MTD will enable 4D vertexing, bringing significant improvements in track-to-vertex association and object identification. The MTD is composed of two subsystems based on different technologies: the Barrel Timing Layer (BTL) consists of LYSO:Ce scintillating crystals readout by SiPMs, and the Endcap Timing Layer (ETL) is made of Low-Gain Avalanche Diodes. The BTL is currently under production, while ETL sensor prototyping and validation are ongoing. Recent system tests have confirmed the performance of the full acquisition chain. This talk will provide an overview of the MTD design, along with the physics motivation, and the current status of BTL construction and ETL development.

Safdari, Murtaza [Fermilab] (ORCID:000000018323731↗

DOE OSTI2025

Zr 3 Mn 3 Sn 4 Ga: A new hetero-kagome bilayer antiferromagnet

Here, we report the magnetic and electrical transport properties of single-crystalline Zr 3 Mn 3 Sn 4 Ga, featuring two distinct kagome lattices: a non-magnetic breathing Zr 3 Sn 4 lattice and a magnetic intact Mn 3 Ga lattice. The material undergoes an antiferromagnetic phase transition at T N = 87 K, with neutron diffraction confirming commensurate ordering characterized by k = (1/3,1/3,0). Transport measurements show metallic behavior, a resistivity anomaly near T N , and 12% magnetoresistance at 2 K under 9 T. Deviations from the conventional second-order power law, along with negative magnetoresistance and nonlinear Hall slope variations near T N , suggest strong magneto-electronic coupling. Resonant photoemission spectroscopy identifies Zr 4d and Mn 3d orbitals as dominant contributors to the valence band, linking the material’s unique electronic properties to its kagome layers. Zr 3 Mn 3 Sn 4 Ga offers a valuable platform to study interactions between magnetism and topological electronic bands in hetero-kagome systems using the co- existence of magnetic and non-magnetic kagome layers and its tunable electronic structure.

Crystal structure↗

DOE OSTI2025

New precious metal containing normal spinels: LiRhRu 1-x Ir x O 4 , LiFeIr 1-x Ru x O 4 , and LiCoIr 1-x Ru x O 4

Large spin-orbit-coupled cations in geometrically frustrated crystal structures have the most suitable setting for exploring novel exotic states of matter. Spinel oxides (AM 2 O 4 ) are well-known examples of geometrically frustrated systems. In this study, we report for the first time the synthesis of compositions LiRhRu 1-x Ir x O 4 (x = 0–0.5), LiFeIr 1-x Ru x O 4 (x = 0–0.5), and LiCoIr 1-x Ru x O 4 (x = 0–0.3) containing precious metal cations on edge-sharing octahedral M-sites, and systematically investigate their magnetic and electrical properties. 57 Fe Mössbauer spectroscopy revealed that iron is trivalent in all LiFeIr 1-x Ru x O 4 solid solutions. Magnetic measurements indicate deviations from theoretical spin-only magnetic moment values, indicating the influence of spin-orbit coupling owing to the presence of 4d and 5d block elements. The LiFeIr 1-x Ru x O 4 series shows spin-glass-like freezing behavior with T g ≈ 20 K, and a small frustration index (f ≈ 1-2), indicating that the frustration originates from site disorder. LiRhRu 1-x Ir x O 4 and LiCoIr 1-x Ru x O 4 exhibit strongly geometrically frustrated magnetism. Electrical resistivity measurements as a function of temperature indicate that all phases are semiconducting. Seebeck coefficient measurements show that LiRhRu 1-x Ir x O 4 and LiFeIr 1-x Ru x O 4 are p-type semiconductors with holes as the major charge carriers. A sign reversal of the Seebeck coefficient indicates both holes and electrons as carriers for LiCoIr 1-x RuxO 4 (x = 0–0.2), but only holes as major carriers for x = 0.3. Here, the Seebeck coefficient and power factor increase drastically in the LiRhRu 1-x Ir x O 4 solid solution with Ir substitution, reaching a maximum of ≈ +125 μV/K and ≈2.3×10 -6 W/mK 2 at ∼650 K for x = 0.5.

Charge carriers↗

DOE OSTI2025

Generalized symmetry constraints on deformed 4D SCFTs

We explore the consequence of generalized symmetries in four-dimensional N = 1 superconformal field theories. First, we classify all possible supersymmetric gauge theories with a simple gauge group that have a nontrivial one-form symmetry and flows to a superconformal field theory. Upon identifying unbroken discrete zero-form symmetries from the Adler-Bell-Jackiw (ABJ) anomaly, we find that many of these theories have mixed zero-form or one-form ’t Hooft anomalies. Then we classify the relevant deformations of these SCFTs that preserve the anomaly. From this mixed anomaly together with the anomalies of the discrete zero-form symmetries, we find obstructions for the relevant deformations of these SCFTs to flow to a trivially gapped phase. We also study non-Lagrangian SCFTs formed by gauging copies of Argyres-Douglas theories and constrain their deformations. In particular, we explore a new duality between the diagonal gauging of two D 3 ( S U ( N ) ) theories and S U ( N ) gauge theory with two adjoints. We also repeat our analysis for a host of nonsupersymmetric gauge theories having nontrivial one-form symmetry including examples that appear to flow to Bank-Zaks type CFTs. Published by the American Physical Society 2025

Kang, Monica Jinwoo (ORCID:0000000204542064)↗

DOE OSTI2026

Superlattice reflection signatures of the insulator–metal transition in V 3 O 5 thin films

Nanoelectronic systems that are inspired by the brain are increasingly looking to insulator–metal transition (IMT) materials as they can mimic the response characteristics of neurons to temperature changes so that these can be used in robotic and computational applications. V 3 O 5 has an insulator–metal transition at ∼430 or ∼80 K higher than VO 2 and provides a unique high-temperature opportunity for these types of applications. Here, in this work, we track the structural evolution of V 3 O 5 thin films across the IMT through conventional selected-area electron diffraction (SAED) and four-dimensional scanning TEM (4D-STEM), correlated with temperature-dependent resistance measurements. SAED patterns show reversible evidence of superlattice reflections associated with the IMT—present below T IMT and absent above it—consistent with the accompanying drop in resistance. At room temperature, nanobeam electron diffraction patterns further reveal three local configurations: (i) type I regions with clean patterns lacking superlattice reflections and spot splitting; (ii) type II regions exhibiting rows of superlattice reflections and split spots indicative of crystallographic variants; and (iii) type III regions with negligible superlattice reflections but larger spot splitting suggestive of overlapping domains of insulating and conducting phases likely driven by local lattice distortions. Upon heating, the superlattice reflections disappear between 413 and 453 K, concurrent with the resistance drop at T IMT , consistent with the emergence of a conducting phase. The overall diffraction geometry remains essentially unchanged up to 573 K, implying that relative domain orientations persist through the transition. These observations reveal nanoscale structural heterogeneity in V 3 O 5 thin films across the IMT and inform operation in regimes where mixed-phase textures are expected. A plausible indexing framework rationalizing the observed geometries is presented in the Discussion section, alongside its limitations and alternative interpretations.

25 ENERGY STORAGE↗

DOE OSTI2024

4D-STEM Mapping of Nanocrystal Reaction Dynamics and Heterogeneity in a Graphene Liquid Cell

Chemical reaction kinetics at the nanoscale are intertwined with heterogeneity in structure and composition. However, mapping such heterogeneity in a liquid environment is extremely challenging. Here, in this work, we integrate graphene liquid cell (GLC) transmission electron microscopy and four-dimensional scanning transmission electron microscopy to image the etching dynamics of gold nanorods in the reaction media. Critical to our experiment is the small liquid thickness in a GLC that allows the collection of high-quality electron diffraction patterns at low dose conditions. Machine learning-based data-mining of the diffraction patterns maps the three-dimensional nanocrystal orientation, groups spatial domains of various species in the GLC, and identifies newly generated nanocrystallites during reaction, offering a comprehensive understanding on the reaction mechanism inside a nanoenvironment. This work opens opportunities in probing the interplay of structural properties such as phase and strain with solution-phase reaction dynamics, which is important for applications in catalysis, energy storage, and self-assembly.

four-dimensional scanning transmission electron mi↗

DOE OSTI2025

Building workflows for an interactive human-in-the-loop automated experiment (hAE) in STEM-EELS

Exploring the structural, chemical, and physical properties of matter on the nano- and atomic scales has become possible with the recent advances in aberration-corrected electron energy-loss spectroscopy (EELS) in scanning transmission electron microscopy (STEM). However, the current paradigm of STEM-EELS relies on the classical rectangular grid sampling, in which all surface regions are assumed to be of equal a priori interest. However, this is typically not the case for real-world scenarios, where phenomena of interest are concentrated in a small number of spatial locations, such as interfaces, structural and topological defects, and multi-phase inclusions. One of the foundational problems is the discovery of nanometer- or atomic-scale structures having specific signatures in EELS spectra. Herein, we systematically explore the hyperparameters controlling deep kernel learning (DKL) discovery workflows for STEM-EELS and identify the role of the local structural descriptors and acquisition functions in experiment progression. In agreement with the actual experiment, we observe that for certain parameter combinations the experiment path can be trapped in the local minima. We demonstrate the approaches for monitoring the automated experiment in the real and feature space of the system and knowledge acquisition of the DKL model. Based on these, we construct intervention strategies defining the human-in-the-loop automated experiment (hAE). This approach can be further extended to other techniques including 4D STEM and other forms of spectroscopic imaging. The hAE library is available on Github at https://github.com/utkarshp1161/hAE/tree/main/hAE.

Pratiush, Utkarsh [Univ. of Tennessee, Knoxville, ↗

NASA NTRS1987

A theoretical study of the excited states of Ag3

Recently there was considerable interest in the properties and reactivities of small metal clusters. However, for the transition metal trimers, gas phase spectroscopy exists only for Cu3. Calculations are reported for the excited states of the Ag3 molecule. The excitation energies, geometries, derived harmonic frequencies, and transition moments are presented. The electronic structure of these states is very similar to the analogous states of Cu3. From the VCI wave functions transition moments were calculated between each of the Rydberg excited states and the ground state for an equilateral triangle geometry with R sub Ag-Ag = 5.3 a sub 0. One state was computed for the configuration 4d29 5sa sup prime 2 sub 1 5se sup prime 1 sub x 5se sup prime 1 sub y. This configuration was considered since the corresponding configuration for Cu3 is low-lying. Calculations were carried out for a quartet wavefunction in which the 4d hole was localized on the central Ag atom. The spectrum for Ag3 is expected to be simpler than for Cu3 since the 5s2 4d9 states are shifted to higher energy.

Walch, Stephen P.↗