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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Ultrathin Lutetium Oxide Film as an Epitaxial Hole-Blocking Layer for Crystalline Bismuth Vanadate Water Splitting Photoanodes

Here a novel ultrathin lutetium oxide (Lu 2 O 3 ) interlayer is integrated with crystalline bismuth vanadate (BiVO4) thin film photoanodes to facilitate carrier transport through atomic-scale interface control. The epitaxial Lu 2 O 3 2 O 3</sub interlayer modulates the electronic conduction pathways along structural grain boundaries and determines the overall device performance. This study provides more information on the nature of interface-engineered carrier transport for efficient photoelectrode heterostructure design.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Heat capacity and thermal expansion of icosahedral lutetium boride LuB66

The experimental values of heat capacity and thermal expansion for lutetium boride LuB66 in the temperature range of 2-300 K were analysed in the Debye-Einstein approximation. It was found that the vibration of the boron sub-lattice can be considered within the Debye model with high characteristic temperatures; low-frequency vibration of weakly connected metal atoms is described by the Einstein model.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Hydrothermal Synthesis and Solid-State Laser Refrigeration of Ytterbium-Doped Potassium-Lutetium-Fluoride (KLF) Microcrystals

Hydrothermal methods are used for the first time to synthesize distinct crystallographic stoichiometries within the potassium-lutetium-fluoride phase diagram for applications in solid-state laser refrigeration. Four crystalline phases were synthesized hydrothermally and doped with 10% Yb(III) ions, namely, orthorhombic K 2 LuF 5 (space group Pnma), trigonal KLuF 4 (space group P3 1 21), orthorhombic KLu 2 F 7 (space group Pna2 1 ), and cubic KLu 3 F 10 (space group $Fm\bar{3m}$), with each phase exhibiting unique microcrystalline morphologies. Among the four phases, the most significant cooling was observed for the KLuF 4 phase, which showed an overall refrigeration of 8.6 ± 2.1 K below room temperature. Laser refrigeration for KLuF4 was measured by observing both the eigenfrequencies of optomechanical cantilevers in vacuum and also the Brownian dynamics of optically trapped microcrystals in water. Cooling was also observed for the first time for the K 2 LuF 5 phase in vacuum based on measurements of the mean luminescence wavelength of Yb(III) ions. Finally, cooling was not observed with the other two phases.

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

Large Hyperfine Coupling Arising from Pseudo- 2 S Ground States in a Series of Lutetium(II) Metallocene Complexes

The synthesis of molecules with strong coupling between electronic and nuclear spins represents an important challenge in molecular quantum information science. Here, we report the synthesis and characterization of the divalent lutetium metallocene complexes Lu(Cp Me 5 )(Cp iPr 5 ) (Cp Me 5 = pentamethylcyclopentadienyl; Cp iPr 5 = pentaisopropylcyclopentadienyl), Lu(Cp iPr 4 Et ) 2 (Cp iPr 4 Et = ethyltetraisopropylcyclopentadienyl), and Lu(Cp iPr 4 ) 2 (Cp iPr 4 = tetraisopropylcyclopentadienyl). The molecular structures of these complexes, as determined through singlecrystal X-ray diffraction, feature a common bent sandwich geometry, with average Cp–Lu–Cp angles ranging from 159.9° to 152.6°. Analysis of continuous-wave electron paramagnetic resonance (EPR) spectra for the complexes reveals nearly isotropic g tensors with only a slight deviation from that of a free electron. Moreover, an extremely large splitting of the eight-line spectra indicates the presence of strong hyperfine coupling, and simulations provide isotropic hyperfine coupling constants of A iso = 4.38, 4.30, and 4.17 GHz across the series, where the value of A iso is found to decrease as the Cp–Lu–Cp angle becomes more acute. Notably, these values are the largest yet observed for any lanthanide complex. Moreover, EPR and computational analysis show that the large values of A iso stem from large s-orbital character up to 41.2% in the corresponding singly occupied molecular orbitals. To our knowledge, this degree of s-character in a molecular orbital is the largest yet reported for an open-shell isolable complex. These results outline a general strategy toward the isolation of paramagnetic molecules with strong hyperfine coupling and highly isotropic doublet electronic ground states.

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

Bimetallic nickel-lutetium complexes: tuning the properties and catalytic hydrogenation activity of the Ni site by varying the Lu coordination environment

We present three heterobimetallic complexes containing an isostructural nickel center and a lutetium ion in varying coordination environments. The bidentate i Pr 2 PCH 2 NHPh and nonadentate ( i Pr 2 PCH 2 NHAr) 3 tacn ligands were used to prepare the Lu metalloligands, Lu( i Pr 2 PCH 2 NPh) 3 (1) and Lu{( i Pr 2 PCH 2 NAr) 3 tacn} (2), respectively. Reaction of Ni(COD) 2 (where COD is 1,5-cyclooctadiene) and 1 afforded NiLu( i Pr 2 PCH 2 NPh) 3 (3), with a Lu coordination number (CN) of 4 and a Ni–Lu distance, d(Ni–Lu), of 2.4644(2) Å. Complex 3 can further bind THF to form 3-THF, increasing both the Lu CN to 5 and d(Ni–Lu) to 2.5989(4) Å. On the other hand, incorporation of Ni(0) into 2 provides NiLu{( i Pr 2 PCH 2 NAr) 3 tacn} (4), in which the Lu coordination environment is more saturated (CN = 6), and the d(Ni–Lu) is substantially elongated at 2.9771(5) Å. Cyclic voltammetry of the three Ni–Lu complexes shows an overall ~410 mV shift in the Ni(0/I) redox couple, suggesting tunability of the Ni electronics across the series. Computational studies reveal polarized bonding interactions between the Ni 3d z 2 (major) and the Lu 5d z 2 (minor) orbitals, where the percentage of Lu character increases in the order: 4 (6.0% Lu 5d z 2 ) < 3-THF (8.5%) < 3 (9.3%). All three Ni–Lu complexes bind H 2 at low temperatures (-30 to -80 °C) and are competent catalysts for styrene hydrogenation. Complex 3 outperforms 4 with a four-fold faster rate. Additionally, adding increasing THF equivalents to 3, which would favor build-up of 3-THF, decreases the rate. We propose that altering the coordination sphere of the Lu support can influence the resulting properties and catalytic activity of the active Ni(0) metal center.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

Spectroscopic refractive indices of monoclinic single crystal and ceramic Lutetium oxyorthosilicate (LSO) from 200 to 850 nm

The four real values of the dielectric function tensor of the monoclinic crystal Lu2SiO5 or lutetium oxyorthosilicate (LSO) have been determined using generalized ellipsometry from 200 to 850 nm. The three principal values are fit to the Sellmeier model, and they indicate that the band gap of LSO is less than ~9 eV. The off-diagonal element 12 is non-zero over the entire spectrum, but it is very close to zero for wavelengths longer than ~400 nm, indicating that structurally monoclinic LSO is nearly optically orthorhombic in this wavelength region. The spectroscopic dielectric functions of three isotropic ceramic LSO samples are presented, which are consistent with the dielectric functions of single-crystal LSO when the effects of porosity are included. As a comparison, the dielectric functions are also determined using relativistic electronic structure and optical calculations based on the recently developed potential functional of Tran and Blaha (Phys. Rev. Lett. 102, 226401 (2009).)

Jellison, Jr, Gerald Earle↗
DOE OSTI2022

Excited states of lutetium oxide and its singly charged cation

Vibronic spectra of lutetium oxide (LuO) seeded in supersonic molecule beams are investigated with mass-analyzed threshold ionization (MATI) spectroscopy and second-order multiconfigurational quasi-degenerate perturbation (MCQDPT2) theory. Six states of LuO and four states of LuO + are located by the MCQDPT2 calculations, and an a 3 Π(LuO + ) ← C 2 Σ + (LuΟ) transition is observed by the MATI measurement. Finally, the vibronic spectra show abnormal vibrational intervals for both the neural and cation excited states, and the abnormality is attributed to vibrational perturbations induced by interactions with neighboring states.

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

Structure, stability, and superconductivity of N-doped lutetium hydrides at kbar pressures

Here, the structure of the material responsible for the room temperature and near ambient pressure superconductivity reported in an N-doped lutetium hydride has not been conclusively determined. Herein, density functional theory calculations are performed in an attempt to uncover what it might be. Guided by a range of strategies including crystal structure prediction and modifications of existing structure types, we present an array of Lu-N-H phases that are dynamically stable at experimentally relevant pressures. Although none of the structures found are thermodynamically stable, and none are expected to remain superconducting above ~17 K at 10 kbar, a number of metallic compounds with fcc Lu lattices – as suggested by the experimental X-ray diffraction measurements of the majority phase – are identified. The system whose calculated equation of states matches best with that measured for the majority phase is fluorite-type LuH 2 , whose 10 kbar superconducting critical temperature was estimated to be 0.1 K using the Allen-Dynes modified McMillan equation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Electronic structure of nitrogen-doped lutetium hydrides

First-principles density functional theory (DFT) calculations of supercell structures based on N-doped Fm $\bar3$m LuH 3 reveal configurations of Fm $\bar3$m Lu 8 H 23–x N that exhibit novel electronic properties such as flat bands, sharply peaked densities of states (van Hove singularities, vHs), and intersecting Dirac cones near the Fermi energy (E F ). These electronic properties are present when N substitutes H in the octahedral interstices of Fm $\bar3$ m LuH 3 . These structures also exhibit an interconnected metallic hydrogen network, a common feature of high-T c hydride superconductors. Electronic property systematics gives an estimate of T c for one structure that is well above the critical temperatures predicted for structures considered previously. DFT + U has an especially strong effect on one of the structures considered, enhancing the vHs and flat bands near E F . Finally, these results provide a basis for understanding the electronic properties observed for nitrogen-doped lutetium hydride.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Examination of lutetium(III)-DOTA and copper(II)-NOTA solution structures using EXAFS

Targeted radionuclide therapy generally relies on the chelation of select short-lived isotopes such as 177 Lu and 67 Cu. The majority of Lu(III) and Cu(II) chelate structural information is derived from solid state diffraction data. Herein, the complexes Lu(DOTA) - , Cu(NOTA) - were examined in solution using EXAFS for the first time. Both ligands were fully deprotonated and coordinated to the metal with four and three carboxylic sites for Lu(DOTA) - and Cu(NOTA) - , respectively. Near-neighbor correlations from nitrogen atoms on the macrocyclic cages were also visible in the spectra in addition to the adjacent carbon backbones. Coordination numbers, bond distances, and Debye-Waller factors are reported and discussed alongside differences with known crystal structures.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2014

Structural and dielectric properties of the lutetium (Lu) and yttrium (Y) doped nickel ferrite

The structural and dielectric characteristics of NiFe{sub 1.925}R{sub 0.075}O{sub 4} (R=Lu,Y) were investigated. The material crystallize in the cubic inverse spinel phase with a very small amount of RFeO{sub 3} (R=Lu,Y) as the additional phase. Frequency variation of the dielectric constant shows the dispersion that can be modeled with a modified Debye's function, which considers the possibility of more than one ion, contributing to the relaxation. Impedance spectroscopic analysis indicates the different relaxation mechanisms, bulk grain and grain-boundary contributions to the electrical conductivity and capacitance of these materials.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Experimental study of the degree of extraction of a target isotope in the process of laser photoionisation separation of lutetium isotopes

The degree of target isotope extraction is studied in application to the problem of extracting the radioisotope {sup 177}Lu by means of the laser photoionisation method using the developed high-efficiency three-stage scheme 5d6s{sup 2 2}D{sub 3/2}–5d6s6p {sup 4}D{sub 3/2}–53375.049 cm{sup −1}. (isotope laser emission)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2010

NEW ABUNDANCE DETERMINATIONS OF CADMIUM, LUTETIUM, AND OSMIUM IN THE r-PROCESS ENRICHED STAR BD +17 3248 {sup ,}

We report the detection of Cd I (Z = 48), Lu II (Z = 71), and Os II (Z = 76) in the metal-poor star BD +17 3248. These abundances are derived from an ultraviolet spectrum obtained with the Space Telescope Imaging Spectrograph on the Hubble Space Telescope. This is the first detection of these neutron-capture species in a metal-poor star enriched by the r process. We supplement these measurements with new abundances of Mo I, Ru I, and Rh I derived from an optical spectrum obtained with the High Resolution Echelle Spectrograph on Keck. Combined with previous abundance derivations, 32 neutron-capture elements have been detected in BD +17 3248, the most complete neutron-capture abundance pattern in any metal-poor star to date. The light neutron-capture elements (38 {<=} Z {<=} 48) show a more pronounced even-odd effect than expected from current solar system r-process abundance predictions. The age for BD +17 3248 derived from the Th II/Os II chronometer is in better agreement with the age derived from other chronometers than the age derived from Th II/Os I. New Hf II abundance derivations from transitions in the ultraviolet are lower than those derived from transitions in the optical, and the lower Hf abundance is in better agreement with the scaled solar system r-process distribution.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Lutetium functionalities supported by a sterically encumbered β-diketiminate ligand

The sterically encumbered NacNac ligand, [HC(MeCNAr) 2 ] – (Ar = 2,6- i -Pr 2 C 6 H 3 ), was investigated as a platform for supporting Lu-halide complexes, sought for their potential capability of being further converted into hydrocarbyl derivatives via metathetical chemistries with alkali metal alkyls. As a result, these substituted analogs were targeted as potentially viable candidates for alkane elimination chemistries, with an eye towards the formation of an isolable Lu-alkylidene fragment.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗