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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 1,693 records · Page 94
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DOE OSTI2014

Low-energy photoelectron imaging of HS{sub 2} anion

Low-energy photoelectron imaging of HS{sub 2}{sup −} has been investigated, which provides the vibrational frequencies of the ground state as well as the first excited state of HS{sub 2}. It allows us to determine more accurate electron affinity of HS{sub 2}, 1.9080 ± 0.0018 eV. Combined with Frank-Condon simulation, the vibrational features have been unveiled related to S-S stretching and S-S-H bending modes for the ground state and S-S stretching, S-S-H bending, and S-H stretching modes for the first excited state. Photoelectron angular distributions are mainly characteristic of electron detachment from two different molecular orbitals (MOs) in HS{sub 2}{sup −}. With the aid of accurate electron affinity value of HS{sub 2}, corresponding thermochemical quantities can be accessed.

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

Near ultraviolet photodissociation spectroscopy of Mn{sup +}(H{sub 2}O) and Mn{sup +}(D{sub 2}O)

The electronic spectra of Mn{sup +}(H{sub 2}O) and Mn{sup +}(D{sub 2}O) have been measured from 30 000 to 35 000 cm{sup −1} using photodissociation spectroscopy. Transitions are observed from the {sup 7}A{sub 1} ground state in which the Mn{sup +} is in a 3d{sup 5}4s{sup 1} electronic configuration, to the {sup 7}B{sub 2} (3d{sup 5}4p{sub y}) and {sup 7}B{sub 1} (3d{sup 5}4p{sub x}) excited states with T{sub 0} = 30 210 and 32 274 cm{sup −1}, respectively. Each electronic transition has partially resolved rotational and extensive vibrational structure with an extended progression in the metal−ligand stretch at a frequency of ∼450 cm{sup −1}. There are also progressions in the in-plane bend in the {sup 7}B{sub 2} state, due to vibronic coupling, and the out-of-plane bend in the {sup 7}B{sub 1} state, where the calculation illustrates that this state is slightly non-planar. Electronic structure computations at the CCSD(T)/aug-cc-pVTZ and TD-DFT B3LYP/6-311++G(3df,3pd) level are also used to characterize the ground and excited states, respectively. These calculations predict a ground state Mn-O bond length of 2.18 Å. Analysis of the experimentally observed vibrational intensities reveals that this bond length decreases by 0.15 ± 0.015 Å and 0.14 ± 0.01 Å in the excited states. The behavior is accounted for by the less repulsive p{sub x} and p{sub y} orbitals causing the Mn{sup +} to interact more strongly with water in the excited states than the ground state. The result is a decrease in the Mn-O bond length, along with an increase in the H-O-H angle. The spectra have well resolved K rotational structure. Fitting this structure gives spin-rotation constants ε{sub aa}″ = −3 ± 1 cm{sup −1} for the ground state and ε{sub aa}′ = 0.5 ± 0.5 cm{sup −1} and ε{sub aa}′ = −4.2 ± 0.7 cm{sup −1} for the first and second excited states, respectively, and A′ = 12.8 ± 0.7 cm{sup −1} for the first excited state. Vibrationally mediated photodissociation studies determine the O-H antisymmetric stretching frequency in the ground electronic state to be 3658 cm{sup −1}.

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

Flexoelectricity in an oxadiazole bent-core nematic liquid crystal

We have determined experimentally the magnitude of the difference in the splay and bend flexoelectric coefficients, |e{sub 1} − e{sub 3}|, of an oxadiazole bent-core liquid crystal by measuring the critical voltage for the formation of flexodomains together with their wave number. The coefficient |e{sub 1} − e{sub 3}| is found to be a factor of 2–3 times higher than in most conventional calamitic nematic liquid crystals, varying from 8 pCm{sup −1} to 20 pCm{sup −1} across the ∼60 K—wide nematic regime. We have also calculated the individual flexoelectric coefficients e{sub 1} and e{sub 3}, with the dipolar and quadrupolar contributions of the bent-core liquid crystal by combining density functional theory calculations with a molecular field approach and atomistic modelling. Interestingly, the magnitude of the bend flexoelectric coefficient is found to be rather small, in contrast to common expectations for bent-core molecules. The calculations are in excellent agreement with the experimental values, offering an insight into how molecular parameters contribute to the flexoelectric coefficients and illustrating a huge potential for the prediction of flexoelectric behaviour in bent-core liquid crystals.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

On the edge energy of lipid membranes and the thermodynamic stability of pores

To perform its barrier function, the lipid bilayer membrane requires a robust resistance against pore formation. Using a self-consistent field (SCF) theory and a molecularly detailed model for membranes composed of charged or zwitterionic lipids, it is possible to predict structural, mechanical, and thermodynamical parameters for relevant lipid bilayer membranes. We argue that the edge energy in membranes is a function of the spontaneous lipid monolayer curvature, the mean bending modulus, and the membrane thickness. An analytical Helfrich-like model suggests that most bilayers should have a positive edge energy. This means that there is a natural resistance against pore formation. Edge energies evaluated explicitly in a two-gradient SCF model are consistent with this. Remarkably, the edge energy can become negative for phosphatidylglycerol (e.g., dioleoylphosphoglycerol) bilayers at a sufficiently low ionic strength. Such bilayers become unstable against the formation of pores or the formation of lipid disks. In the weakly curved limit, we study the curvature dependence of the edge energy and evaluate the preferred edge curvature and the edge bending modulus. The latter is always positive, and the former increases with increasing ionic strength. These results point to a small window of ionic strengths for which stable pores can form as too low ionic strengths give rise to lipid disks. Higher order curvature terms are necessary to accurately predict relevant pore sizes in bilayers. The electric double layer overlap across a small pore widens the window of ionic strengths for which pores are stable.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Investigation of negative bias temperature instability dependence on fin width of silicon-on-insulator-fin-based field effect transistors

The fin width dependence of negative bias temperature instability (NBTI) of double-gate, fin-based p-type Field Effect Transistors (FinFETs) fabricated on silicon-on-insulator (SOI) wafers was investigated. The NBTI degradation increased as the fin width narrowed. To investigate this phenomenon, simulations of pre-stress conditions were employed to determine any differences in gate oxide field, fin band bending, and electric field profile as a function of the fin width. The simulation results were similar at a given gate stress bias, regardless of the fin width, although the threshold voltage was found to increase with decreasing fin width. Thus, the NBTI fin width dependence could not be explained from the pre-stress conditions. Different physics-based degradation models were evaluated using specific fin-based device structures with different biasing schemes to ascertain an appropriate model that best explains the measured NBTI dependence. A plausible cause is an accumulation of electrons that tunnel from the gate during stress into the floating SOI fin body. As the fin narrows, the sidewall device channel moves in closer proximity to the stored electrons, thereby inducing more band bending at the fin/dielectric interface, resulting in a higher electric field and hole concentration in this region during stress, which leads to more degradation. The data obtained in this work provide direct experimental proof of the effect of electron accumulation on the threshold voltage stability in FinFETs.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Electrode size and boundary condition independent measurement of the effective piezoelectric coefficient of thin films

The determination of the piezoelectric coefficient of thin films using interferometry is hindered by bending contributions. Using finite element analysis (FEA) simulations, we show that the Lefki and Dormans approximations using either single or double-beam measurements cannot be used with finite top electrode sizes. We introduce a novel method for characterising piezoelectric thin films which uses a differential measurement over the discontinuity at the electrode edge as an internal reference, thereby eliminating bending contributions. This step height is shown to be electrode size and boundary condition independent. An analytical expression is derived which gives good agreement with FEA predictions of the step height.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Semianalytical study of the propagation of an ultrastrong femtosecond laser pulse in a plasma with ultrarelativistic electron jitter

The interaction of a multi-petawatt, pancake-shaped laser pulse with an unmagnetized plasma is studied analytically and numerically in a regime with ultrarelativistic electron jitter velocities, in which the plasma electrons are almost completely expelled from the pulse region. The study is applied to a laser wakefield acceleration scheme with specifications that may be available in the next generation of Ti:Sa lasers and with the use of recently developed pulse compression techniques. A set of novel nonlinear equations is derived using a three-timescale description, with an intermediate timescale associated with the nonlinear phase of the electromagnetic wave and with the spatial bending of its wave front. They describe, on an equal footing, both the strong and the moderate laser intensity regimes, pertinent to the core and to the edges of the pulse. These have fundamentally different dispersive properties since in the core the electrons are almost completely expelled by a very strong ponderomotive force, and the electromagnetic wave packet is imbedded in a vacuum channel, thus having (almost) linear properties. Conversely, at the pulse edges, the laser amplitude is smaller, and the wave is weakly nonlinear and dispersive. New nonlinear terms in the wave equation, introduced by the nonlinear phase, describe without the violation of imposed scaling laws a smooth transition to a nondispersive electromagnetic wave at very large intensities and a simultaneous saturation of the (initially cubic) nonlocal nonlinearity. The temporal evolution of the laser pulse is studied both analytically and by numerically solving the model equations in a two-dimensional geometry, with the spot diameter presently used in some laser acceleration experiments. The most stable initial pulse length is estimated to exceed ≳1.5–2 μm. Moderate stretching of the pulse in the direction of propagation is observed, followed by the development of a vacuum channel and of a very large electrostatic wake potential, as well as by the bending of the laser wave front.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Anomalous magnetoresistance in magnetized topological insulator cylinders

The close coupling between the spin and momentum degrees of freedom in topological insulators (TIs) presents the opportunity for the control of one to manipulate the other. The momentum can, for example, be confined on a curved surface and the spin influenced by applying a magnetic field. In this work, we study the surface states of a cylindrical TI magnetized in the x direction perpendicular to the cylindrical axis lying along the z direction. We show that a large magnetization leads to an upwards bending of the energy bands at small |k{sub z}|. The bending leads to an anomalous magnetoresistance where the transmission between two cylinders magnetized in opposite directions is higher than when the cylinders are magnetized at intermediate angles with respect to each other.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

BH{sub 2} revisited: New, extensive measurements of laser-induced fluorescence transitions and ab initio calculations of near-spectroscopic accuracy

The spectroscopy of gas phase BH{sub 2} has not been explored experimentally since the pioneering study of Herzberg and Johns in 1967. In the present work, laser-induced fluorescence (LIF) spectra of the A{sup ~} {sup 2}B{sub 1}(Π{sub u})−X{sup ~2}A{sub 1} band system of {sup 11}BH{sub 2}, {sup 10}BH{sub 2}, {sup 11}BD{sub 2}, and {sup 10}BD{sub 2} have been observed for the first time. The free radicals were “synthesized” by an electric discharge through a precursor mixture of 0.5% diborane (B{sub 2}H{sub 6} or B{sub 2}D{sub 6}) in high pressure argon at the exit of a pulsed valve. A total of 67 LIF bands have been measured and rotationally analyzed, 62 of them previously unobserved. These include transitions to a wide variety of excited state bending levels, to several stretch-bend combination levels, and to three ground state levels which gain intensity through Renner-Teller coupling to nearby excited state levels. As an aid to vibronic assignment of the spectra, very high level hybrid ab initio potential energy surfaces were built starting from the coupled cluster singles and doubles with perturbative triples (CCSD(T))/aug-cc-pV5Z level of theory for this seven-electron system. In an effort to obtain the highest possible accuracy, the potentials were corrected for core correlation, extrapolation to the complete basis set limit, electron correlation beyond CCSD(T), and diagonal Born-Oppenheimer effects. The spin-rovibronic states of the various isotopologues of BH{sub 2} were calculated for energies up to 22 000 cm{sup −1} above the X{sup ~} (000) level without any empirical adjustment of the potentials or fitting to experimental data. The agreement with the new LIF data is excellent, approaching near-spectroscopic accuracy (a few cm{sup −1}) and has allowed us to understand the complicated spin-rovibronic energy level structure even in the region of strong Renner-Teller resonances.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2015

Underlying theory of a model for the Renner–Teller effect in tetra-atomic molecules: X{sup 2}Π{sub u} electronic state of C{sub 2}H{sub 2}{sup +}

In the present study, we prove the plausibility of a simple model for the Renner–Teller effect in tetra-atomic molecules with linear equilibrium geometry by ab initio calculations of the electronic energy surfaces and non-adiabatic matrix elements for the X{sup 2}Π{sub u} state of C{sub 2}H{sub 2}{sup +}. This phenomenon is considered as a combination of the usual Renner–Teller effect, appearing in triatomic species, and a kind of the Jahn–Teller effect, similar to the original one arising in highly symmetric molecules. Only four parameters (plus the spin–orbit constant, if the spin effects are taken into account), which can be extracted from ab initio calculations carried out at five appropriate (planar) molecular geometries, are sufficient for building up the Hamiltonian matrix whose diagonalization results in the complete low-energy (bending) vibronic spectrum. The main result of the present study is the proof that the diabatization scheme, hidden beneath the apparent simplicity of the model, can safely be carried out, at small-amplitude bending vibrations, without cumbersome computation of non-adiabatic matrix elements at large number of molecular geometries.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Transverse piezoelectric coefficient measurement of flexible lead zirconate titanate thin films

Highly flexible lead zirconate titanate, Pb(Zr,Ti)O{sub 3} (PZT), thin films have been realized by modified sol-gel process. The transverse piezoelectric coefficient d{sub 31} was determined from the tip displacement of bending-mode actuators made of PZT cantilever deposited onto bare or RuO{sub 2} coated aluminium substrate (16 μm thick). The influence of the thickness of ruthenium dioxide RuO{sub 2} and PZT layers was investigated for Pb(Zr{sub 0.57}Ti{sub 0.43})O{sub 3}. The modification of Zr/Ti ratio from 40/60 to 60/40 was done for 3 μm thick PZT thin films onto aluminium (Al) and Al/RuO{sub 2} substrates. A laser vibrometer was used to measure the beam displacement under controlled electric field. The experimental results were fitted in order to find the piezoelectric coefficient. Very large tip deflections of about 1 mm under low voltage (∼8 V) were measured for every cantilevers at the resonance frequency (∼180 Hz). For a given Zr/Ti ratio of 58/42, it was found that the addition of a 40 nm thick RuO{sub 2} interfacial layer between the aluminium substrate and the PZT layer induces a remarkable increase of the d{sub 31} coefficient by a factor of 2.7, thus corresponding to a maximal d{sub 31} value of 33 pC/N. These results make the recently developed PZT/Al thin films very attractive for both low frequency bending mode actuating applications and vibrating energy harvesting.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Communication: Observation of local-bender eigenstates in acetylene

Our work discusses the observation of eigenstates that embody large-amplitude, local-bending vibrational motion in acetylene by stimulated emission pumping spectroscopy via vibrational levels of the S1 state involving excitation in the non-totally symmetric bending modes. The N b = 14 level, lying at 8971.69 cm -1 ( J = 0), is assigned on the basis of degeneracy due to dynamical symmetry breaking in the local-mode limit. The level pattern for the N b = 16 level, lying at 10 218.9 cm -1 , is consistent with expectations for increased separation of ℓ = 0 and 2 vibrational angular momentum components. Increasingly poor agreement between our observations and the predicted positions of these levels highlights the failure of currently available normal mode effective Hamiltonian models to extrapolate to regions of the potential energy surface involving large-amplitude displacement along the acetylene ⇌ vinylidene isomerization coordinate.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Electronic structure of the polymer-cathode interface of an organic electroluminescent device investigated using operando hard x-ray photoelectron spectroscopy

The electronic structure of a polymer-cathode interface of an operating organic light-emitting diode (OLED) was directly investigated using hard X-ray photoelectron spectroscopy (HAXPES). The potential distribution profile of the light-emitting copolymer layer as a function of the depth under the Al/Ba cathode layer in the OLED depended on the bias voltage. We found that band bending occurred in the copolymer of 9,9-dioctylfluorene (50%) and N-(4-(2-butyl)-phenyl)diphenylamine (F8-PFB) layer near the cathode at 0 V bias, while a linear potential distribution formed in the F8-PFB when a bias voltage was applied to the OLED. Direct observation of the built-in potential and that band bending formed in the F8-PFB layer in the operating OLED suggested that charges moved in the F8-PFB layer before electron injection from the cathode.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Two-dimensional concentrated-stress low-frequency piezoelectric vibration energy harvesters

Vibration-based energy harvesters using piezoelectric materials have long made use of the cantilever beam structure. Surmounting the deficiencies in one-dimensional cantilever-based energy harvesters has been a major focus in the literature. In this work, we demonstrate a strategy of using two-dimensional beam shapes to harvest energy from low frequency excitations. A characteristic Zigzag-shaped beam is created to compare against the two proposed two-dimensional beam shapes, all of which occupy a 25.4 × 25.4 mm{sup 2} area. In addition to maintaining the low-resonance bending frequency, the proposed beam shapes are designed with the goal of realizing a concentrated stress structure, whereby stress in the beam is concentrated in a single area where a piezoelectric layer may be placed, rather than being distributed throughout the beam. It is shown analytically, numerically, and experimentally that one of the proposed harvesters is able to provide significant increase in power production, when the base acceleration is set equal to 0.1 g, with only a minimal change in the resonant frequency compared to the current state-of-the-art Zigzag shape. This is accomplished by eliminating torsional effects, producing a more pure bending motion that is necessary for high electromechanical coupling. In addition, the proposed harvesters have a large effective beam tip whereby large tip mass may be placed while retaining a low-profile, resulting in a low volume harvester and subsequently large power density.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Distribution of free carriers near heavily-doped epitaxial surfaces of n-type Ge(100) upon HF and HCl treatments

Carrier distributions near n-type epitaxially-grown Ge(100) surfaces with high impurity concentrations (1 × 10{sup 20} cm{sup −3}) were studied using high resolution electron energy loss spectroscopy (HREELS) upon surface treatments in aqueous solutions of HF and HCl. After surface treatments with HCl and HF, the molecular vibration modes distinctly showed either chloride or hydride terminations of Ge surfaces with negligible oxidation. The free-carrier concentration profile was inferred from the conduction band plasmon measurements as a function of the incident electron energies employing a dielectric theory simulation with a 4-layer structure and an effective electron mass of 0.02m{sub 0}. A carrier-free layer of 40 and 24 Å were derived for HCl- and HF-treated Ge(100), respectively. The surface band bending was estimated to be 0.32 eV for HF-treated Ge. HCl-treated Ge surfaces showed a band bending of 0.91 eV attributed to the strong effect of the surface Cl-Ge dipole.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Flexible spin-orbit torque devices

We report on state-of-the-art spintronic devices synthesized and fabricated directly on a flexible organic substrate. Large perpendicular magnetic anisotropy was achieved in ultrathin ferromagnetic heterostructures of Pt/Co/MgO sputtered on a non-rigid plastic substrate at room temperature. Subsequently, a full magnetic reversal of the Co was observed by exploiting the spin orbit coupling in Pt that leads to a spin accumulation at the Pt/Co interface when an in-plane current is applied. Quasi-static measurements show the potential for operating these devices at nano-second speeds. Importantly, the behavior of the devices remained unchanged under varying bending conditions (up to a bending radius of ≈ ±20–30 mm). Furthermore, the devices showed robust operation even after application of 10{sup 6} successive pulses, which is likely sufficient for many flexible applications. Thus, this work demonstrates the potential for integrating high performance spintronic devices on flexible substrates, which could lead to many applications ranging from flexible non-volatile magnetic memory to local magnetic resonance imaging.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Thickness, humidity, and polarization dependent ferroelectric switching and conductivity in Mg doped lithium niobate

Mg doped lithium niobate (Mg:LN) exhibits several advantages over undoped LN such as resistance to photorefraction, lower coercive fields, and p-type conductivity that is particularly pronounced at domain walls and opens up a range of applications, e.g., in domain wall electronics. Engineering of precise domain patterns necessitates well founded knowledge of switching kinetics, which can differ significantly from that of undoped LN. In this work, the role of humidity and sample composition in polarization reversal has been investigated under application of the same voltage waveform. Control over domain sizes has been achieved by varying the sample thickness and initial polarization as well as atmospheric conditions. In addition, local introduction of proton exchanged phases allows for inhibition of domain nucleation or destabilization, which can be utilized to modify domain patterns. Polarization dependent current flow, attributed to charged domain walls and band bending, demonstrates the rectifying ability of Mg:LN in combination with suitable metal electrodes that allow for further tailoring of conductivity.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Substituent effects on dynamics at conical intersections: Allene and methyl allenes

We report a joint experimental and theoretical study on the ultrafast excited state dynamics of allene and a series of its methylated analogues (1,2-butadiene, 1,1-dimethylallene, and tetramethylallene) in order to elucidate the conical intersection mediated dynamics that give rise to ultrafast relaxation to the ground electronic state. We use femtosecond time-resolved photoelectron spectroscopy (TRPES) to probe the coupled electronic-vibrational dynamics following UV excitation at 200 nm (6.2 eV). Ab initio multiple spawning (AIMS) simulations are employed to determine the mechanistic details of two competing dynamical pathways to the ground electronic state. In all molecules, these pathways are found to involve as follows: (i) twisting about the central allenic C–C–C axis followed by pyramidalization at one of the terminal carbon atoms and (ii) bending of allene moiety. Importantly, the AIMS trajectory data were used for ab initio simulations of the TRPES, permitting direct comparison with experiment. For each molecule, the decay of the TRPES signal is characterized by short (30 fs, 52 fs, 23 fs) and long (1.8 ps, 3.5 ps, [306 fs, 18 ps]) time constants for 1,2-butadiene, 1,1-dimethylallene, and tetramethylallene, respectively. However, AIMS simulations show that these time constants are only loosely related to the evolution of electronic character and actually more closely correlate to large amplitude motions on the electronic excited state, modulating the instantaneous vertical ionization potentials. Furthermore, the fully substituted tetramethylallene is observed to undergo qualitatively different dynamics, as displacements involving the relatively massive methyl groups impede direct access to the conical intersections which give rise to the ultrafast relaxation dynamics observed in the other species. These results show that the branching between the “twisting” and “bending” pathways can be modified via the selective methylation of the terminal carbon atoms of allene. The interplay between inertial and potential effects is a key to understanding these dynamical branching pathways. The good agreement between the simulated and measured TRPES confers additional confidence to the dynamical picture presented here.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗