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Results for “ELECTRON SPECTRA”

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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Room-Temperature Coherent Optical Phonon in 2D Electronic Spectra of CH 3 NH 3 PbI 3 Perovskite as a Possible Cooling Bottleneck

A hot phonon bottleneck may be responsible for slow hot carrier cooling in methylammonium lead iodide hybrid perovskite, creating the potential for more efficient hot carrier photovoltaics. In room-temperature 2D electronic spectra near the band edge, we observe in this paper amplitude oscillations due to a remarkably long lived 0.9 THz coherent phonon population at room temperature. This phonon (or set of phonons) is assigned to angular distortions of the Pb–I lattice, not coupled to cation rotations. The strong coupling between the electronic transition and the 0.9 THz mode(s), together with relative isolation from other phonon modes, makes it likely to cause a phonon bottleneck. Finally, the pump frequency resolution of the 2D spectra also enables independent observation of photoinduced absorptions and bleaches independently and confirms that features due to band gap renormalization are longer-lived than in transient absorption spectra.

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

Spectroscopic Signature of Chemical Bond Dissociation Revealed by Calculated Core-Electron Spectra

The advent of ultrashort soft X-ray pulse sources permits the use of established gas-phase spectroscopy methods to investigate ultrafast photochemistry in isolated molecules with element and site specificity. In the present study, we simulate excited-state wavepacket dynamics of a prototypical process, the ultrafast photodissociation of methyl iodide. Using the simulation, we calculate time-dependent excited-state carbon edge photoelectron and Auger electron spectra. We observe distinct signatures in both types of spectra and show their direct connection to C–I bond dissociation and charge rearrangement processes in the molecule. Finally, we demonstrate at the CH 3 I molecule that the observed signatures allow us to map the time-dependent dynamics of ultrafast photoinduced bond breaking with unprecedented detail.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Long-lived polaritonic coherence and polaron decoupling effects in 2D electronic spectra

Molecular polaritons, formed by coupling molecular excitons with cavity photons, offer a promising platform for exploring quantum phenomena. A key challenge is understanding how these hybrid states maintain coherence in the presence of environmental vibrations. Here, we show theoretically that collective coupling of many molecular excitons in a cavity can protect polariton coherence from phonon-induced decoherence. Under realistic conditions, the coherence time can extend up to 200 fs at room temperature, compared with 15 fs for typical molecular systems. Simulations of two-dimensional electronic spectra reveal prolonged oscillations between upper and lower polariton states, and reduced vibrational coupling as indicated by changes in the nodal line slope of the lower polariton peak. These findings provide guidance for experimental efforts to realize long-lived polaritons, such as coupling CdSe nanoplatelets to optical cavities.

2D electronic spectroscopy↗
NASA NTRS1992

The derivation of parent electron spectra from bremsstrahlung hard X-ray spectra

A numerical method is formulated to derive the spectrum of the parent electrons from the hard X-ray spectrum produced in optically thin bremsstrahlung. The method can utilize any form for the bremsstrahlung cross sections, and it provides accurate estimates of uncertainties in the derived electron spectrum based on uncertainties in the photon measurements. This method is applied to test photon spectra, as well as to hard X-ray spectra of the June 27, 1980 solar flare which was observed by high spectral resolution detectors. Future measurements with much more sensitive detectors will enable this method to be used to derive detailed, accurate flare electron spectra.

Johns, Christopher M.↗
NASA NTRS1973

A study of cosmic-ray positron and electron spectra in interplanetary and interstellar space and the solar modulation of cosmic rays

The differential energy spectra of cosmic-ray positrons and negatrons with energies between approximately 11 and 1500 MeV was measured during the period 1968-1971 using a balloon-borne magnetic spectrometer. These measurements fill a gap in the previously existing data and permit the determination of the interstellar spectra of cosmic-ray positrons and electrons. Knowledge of these spectra provides a crucial tool for studies of the distribution and density of matter and magnetic fields in the interstellar medium and the origin and dynamics of energetic particles contained in the fields. The differential energy spectrum of interstellar electrons may be represented as a power-law, j alpha T to the -1.8 power for 100 MeV approximately T approximately 2 GeV, but must flatten considerably at lower energies. From the measured electron charge composition, it is concluded that the majority of cosmic-ray electrons with energies above approximately 10 MeV originate in primary sources.

Cummings, A. C.↗
DOE OSTI2016

Stochastic gyroresonant acceleration for hard electron spectra of blazars: Effect of damping of cascading turbulence

Stochastic acceleration of nonthermal electrons is investigated in the context of hard photon spectra of blazars. It is well known that this acceleration mechanism can produce a hard electron spectrum of m≡∂lnn{sub e}(γ)/∂lnγ=2 with the high-energy cutoff, called an ultrarelativistic Maxwellian-like distribution, where n{sub e}(γ) is an electron energy spectrum. We revisit the formation of this characteristic spectrum, considering a particular situation where the electrons are accelerated through gyroresonant interaction with magnetohydrodynamic wave turbulence driven by the turbulent cascade. By solving kinetic equations of the turbulent fields, electrons, and photons emitted via the synchrotron self-Compton (SSC) process, we demonstrate that in the non-test-particle treatment, the formation of a Maxwellian-like distribution is prevented by the damping effect on the turbulent fields due to the electron acceleration, at least unless an extreme parameter value is chosen. Instead, a softer electron spectrum with the index of m ≈ −1 is produced if the Kolmogorov-type cascade is assumed. The SSC spectrum that originates from the resultant softer electron spectrum is still hard, but somewhat softer and broader than the case of m = 2. This change of achievable hardness should be noted when this basic particle acceleration scenario is accurately tested with observations of hard photon spectra.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1977

Correlation of ground-based and topside photometric observations with auroral electron spectra measurements at rocket altitudes

Data are collected by electron detectors aboard a sounding rocket measuring the primary electron spectrum and the energy flux on the field lines containing auroral light in the E region. These data are compared to calculations based on spectroscopic measurements of the auroral lines 4278, 5577, and 6300 A used in predicting the energy influx and the characteristic energy of an assumed Maxwellian primary electron spectrum for two auroral displays. Data were also collected by photometers sampling the auroral light from the E region magnetically conjugate to the rocket. These data are compared to those of current ionospheric models.

Arnoldy, R. L.↗
NASA NTRS1986

Angle-resolved Auger electron spectra induced by neon ion impact on aluminum

Auger electron emission from aluminum bombarded with 1 to 5 keV neon ions was studied by angle-resolved electron spectroscopy. The position and shape of the spectral features depended on the incident ion energy, angle of ion incidence, and electron take-off angle with respect to the aluminum surface. These spectral dependencies were interpreted in terms of the Doppler shift given to the Auger electron velocity by the excited atom ejected into the vacuum. For oblique ion incidence it is concluded that a flux of high energy atoms are ejected in a direction close to the projection of the ion beam on the target surface. In addition, a new spectral feature was found and identified as due to Auger emission from excited neon in the aluminum matrix.

Pepper, S. V.↗
DOE OSTI2014

Combined treatment of relaxation and fluctuation dynamics in the calculation of two-dimensional electronic spectra

While the theoretical description of population transfer subsequent to electronic excitation in combination with a line shape function description of vibrational dynamics in the context of 2D-spectroscopy is well-developed under the assumption of different timescales of population transfer and fluctuation dynamics, the treatment of the interplay between both kinds of processes lacks a comprehensive description. To bridge this gap, we use the cumulant expansion approach to derive response functions, which account for fluctuation dynamics and population transfer simultaneously. We compare 2D-spectra of a model system under different assumptions about correlations between fluctuations and point out under which conditions a simplified treatment is justified. Our study shows that population transfer and dissipative fluctuation dynamics cannot be described independent of each other in general. Advantages and limitations of the proposed calculation method and its compatibility with the modified Redfield description are discussed.

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

Calculation of electron spectra and some problems in the thermodynamics of graphene layers

The expressions for the energy spectra of monolayer, bilayer, and multilayer graphene, as well as epitaxial graphene, are derived using the quantum Green’s functions method. Analytic expressions are obtained for the densities of states of these systems. It is shown that a bandgap can appear the spectrum of an epitaxial graphene bilayer. A number of problems in the thermodynamics of electrons in free and epitaxial graphene layers are considered as applications. Analytic expressions are obtained for the chemical potential and heat capacity in the limiting cases of low and high temperatures. Quantum oscillations of heat capacity in graphene are analyzed taking into account the Coulomb interaction. The Berry phase of epitaxial graphene is investigated.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
NASA NTRS1985

The electron spectra in the synchrotron nebula of the supernova remnant G 29.7-0.3

EXOSAT results obtained with the imaging instrument (CMA) and the medium energy proportional counters (ME) are discussed. Assuming that the featureless power-law spectrum obtained in the 2 to 10 keV range is synchrotron radiation from relativistic electrons, one derives constraints on magnetic field strength and age of the nebula. The energy spectra of the electrons responsible for the emission in the radio and X-ray ranges are discussed. The great similarity of the physical properties of G 29.7-0.3 and of three synchrotron nebulae containing a compact object observed to pulse in X-rays makes G 29.7 - 0.3 a very promising candidate for further search for pulsed emission. Further observations at infrared wavelengths might reveal the break(s) in the emitted spectrum expected from the radio and X-ray power-law indices and give us more information on the production of the electron populations responsible for the emission of the nebula.

Koch-Miramond, L.↗
NASA NTRS1998

Track Structure Model for Radial Distributions of Electron Spectra and Event Spectra from High-Energy Ions

An analytic method is described for evaluating the average radial electron spectrum and the radial and total frequency-event spectrum for high-energy ions. For high-energy ions, indirect events make important contributions to frequency-event spectra. The method used for evaluating indirect events is to fold the radial electron spectrum with measured frequency-event spectrum for photons or electrons. The contribution from direct events is treated using a spatially restricted linear energy transfer (LET). We find that high-energy heavy ions have a significantly reduced frequency-averaged final energy (yF) compared to LET, while relativistic protons have a significantly increased yF and dose-averaged lineal energy (yD) for typical site sizes used in tissue equivalent proportional counters. Such differences represent important factors in evaluating event spectra with laboratory beams, in space- flight, or in atmospheric radiation studies and in validation of radiation transport codes. The inadequacy of LET as descriptor because of deviations in values of physical quantities, such as track width, secondary electron spectrum, and yD for ions of identical LET is also discussed.

Cucinotta, F. A.↗
NASA NTRS1998

The Electronic Spectra of CaN2(+) and Ca(N2)2(+)

The ground and low-lying electronic states of CaN2(+) are studied at several levels of theory. The results for the X(sup 2)Sigma(+) state and the excited (2)(sup 2)Pi state, arising from occupying the Ca 4p orbital, are in good agreement with experiment. The analogous states of Ca(N2)2(+) are studied using the same theoretical approaches, and predictions are made as to the changes caused by the addition of the second N2 ligand.

Rodriguez-Santiago, Luis↗
NASA NTRS1987

Analytic representations of secondary-electron spectra

A general method for systematizing a bulk of data on the secondary-electron spectrum into a small number of indices is shown. The method is based on thorough examination of the mathematical physics that governs the spectrum. Several examples of the analysis of recent experimental data on proton impact are presented.

Inokuti, Mitio↗
NASA NTRS1993

Theoretical Study of the Electronic Spectra of a Polycyclic Aromatic Hydrocarbon, Naphthalene, and its Derivatives

In order to preselect possible candidates for the origin of diffuse interstellar bands observed, semiempirical quantum mechanical method INDO/S was applied to the optical spectra of neutral, cationic, and anionic states of naphthalene and its hydrogen abstraction and addition derivatives. Comparison with experiment shows that the spectra of naphthalene and its ions were reliably predicted. The configuration interaction calculations with single-electron excitations provided reasonable excited state wavefunctions compared to ab initio calculations that included higher excitations. The degree of similarity of the predicted spectra of the hydrogen abstraction and derivatives to those of naphthalene and ions depends largely on the similarity of the it electron configurations. For the hydrogen addition derivatives, very little resemblance of the predicted spectra to naphthalene was found because of the disruption of the aromatic conjugation system. The relevance of these calculations to astrophysical issues is discussed within the context of these polycyclic aromatic hydrocarbon models. Comparing the calculated electronic energies to the Diffuse Interstellar Bands (DIBs), a list of possible candidates of naphthalene derivatives is established which provides selected candidates for a definitive test through laboratory studies.

Du, Ping↗
DOE OSTI2018

Carbon Core Electron Spectra of Polycyclic Aromatic Hydrocarbons

Aromaticity profoundly affects molecular orbitals in polycyclic aromatic hydrocarbons. X-ray core electron spectroscopy has observed that carbon 1s–π* transitions can be broadened or even split in some polycyclic systems, although the origin of the effect has remained obscure. The π electrons in polycyclic systems are typically classified in the Clar model as belonging to either true aromatic sextets (similar to benzene) or isolated double bonds (similar to olefins). Here, bulk-sensitive carbon core excitation spectra are presented for a series of polycyclic systems and show that the magnitude of the 1s–π* splitting is determined primarily by the ratio of true aromatic sextets to isolated double bonds. The observed splitting can be rationalized in terms of ground state energetics as described by Hückel, driven by the π electron structure described by Clar. In conclusion, this simple model including only ground state energetics is shown to explain the basics physics behind the spectral evolution for a broad set of polycyclic aromatic hydrocarbons, although some residual deviations between this model and experiment can likely be improved by including a more detailed electronic structure and the core hole effect.

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

Electronic spectra of the tetraphenylcyclobutadienecyclopentadienylnickel(II) cation and radical

In this study, properties of the tetraphenylcyclobutadienecyclopentadienylnickel(II) cation 1 and its tetra-o-fluoro derivative 1a have been measured and calculated. The B3LYP/TZP optimized geometry of the free cation 1 agrees with a single-crystal X-ray diffraction structure except that in the crystal one of the phenyl substituents is strongly twisted to permit a close-packing interaction of two of its hydrogens with a nearby BF – 4 anion. The low-energy parts of the solution electronic absorption and magnetic circular dichroism (MCD) spectra of 1 and 1a have been interpreted by comparison with TD-DFT (B3LYP/TZP) results. Reduction or pulse radiolysis lead to a neutral 19-electron radical, whose visible absorption and MCD spectra have been recorded and interpreted as well. The reduction is facilitated by ~0.1 V upon going from 1 to 1a

14 SOLAR ENERGY↗
DOE OSTI2014

Efficient on-the-fly ab initio semiclassical method for computing time-resolved nonadiabatic electronic spectra with surface hopping or Ehrenfest dynamics

We derive a somewhat crude, yet very efficient semiclassical approximation for computing nonadiabatic spectra. The resulting method, which is a generalization of the multiple-surface dephasing representation, includes quantum effects through interference of mixed quantum-classical trajectories and through quantum treatment of the collective electronic degree of freedom. The method requires very little computational effort beyond the fewest-switches surface hopping or Ehrenfest locally mean-field dynamics and is very easy to implement. The proposed approximation is tested by computing the absorption and time-resolved stimulated emission spectra of pyrazine using the four-dimensional three-surface model which allows for comparison with the numerically exact quantum spectra. As expected, the multiple-surface dephasing representation is not suitable for high-resolution linear spectra, yet it seems to capture all the important features of pump-probe spectra. Finally, the method is combined with on-the-fly ab initio evaluation of the electronic structure (i.e., energies, forces, electric-dipole, and nonadiabatic couplings) in order to compute fully dimensional nonadiabatic spectra of pyrazine without approximations inherent to analytical, including vibronic-coupling models. The Appendix provides derivations of perturbative expressions for linear and pump-probe spectra of arbitrary mixed states and for arbitrary laser pulse shapes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗