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DOE OSTI2014

Nanofocusing of mid-infrared electromagnetic waves on graphene monolayer

Nanofocusing of mid-infrared (MIR) electromagnetic waves on graphene monolayer with gradient chemical potential is investigated with numerical simulation. On an isolated freestanding monolayer graphene sheet with spatially varied chemical potential, the focusing spot sizes of frequencies between 44 THz and 56 THz can reach around 1.6 nm and the intensity enhancement factors are between 2178 and 654. For 56 THz infrared, a group velocity as slow as 5×10{sup −5} times of the light speed in vacuum is obtained at the focusing point. When the graphene sheet is placed on top of an aluminum oxide substrate, the focusing spot size of 56 THz infrared reduces to 1.1 nm and the intensity enhancement factor is still as high as 220. This structure offers an approach for focusing light in the MIR regime beyond the diffraction limit without complicated device geometry engineering.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2014

Infrared measurements and simulations of metal meshes in a focused beam

Infrared transmittance measurements of quasioptical filters are often restricted to a focused beam due to the optical design of the spectrometer. In contrast, numerical simulations assume an incident plane wave, which makes it difficult to compare theory with experimental data. We compare transmittance measurements with numerical simulations of square arrays of circular holes in 3-μm thick Cu sheets at angles of incidence from 0° to 20° for both s and p polarizations. These simple structures allow detailed tests of our electromagnetic simulation methods and show excellent agreement between theory and measurement. Measurements in a focused beam are accurately simulated by combining plane wave calculations over a range of angles that correspond to the focal ratio of the incident beam. Similar screens have been used as components of narrow bandpass filters for far-infrared astronomy, but these results show that the transmittance variations with angle of incidence and polarization limit their use to collimated beams at near normal incidence. The simulations are accurate enough to eliminate a costly trial-and-error approach to the design of more complex and useful quasioptical infrared filters and to predict their in-band performance and out-of-band blocking in focused beams.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2014

An improved thin film approximation to accurately determine the optical conductivity of graphene from infrared transmittance

This work presents an improved thin film approximation to extract the optical conductivity from infrared transmittance in a simple yet accurate way. This approximation takes into account the incoherent reflections from the backside of the substrate. These reflections are shown to have a significant effect on the extracted optical conductivity and hence on derived parameters as carrier mobility and density. By excluding the backside reflections, the error for these parameters for typical chemical vapor deposited (CVD) graphene on a silicon substrate can be as high as 17% and 45% for the carrier mobility and density, respectively. For the mid- and near-infrared, the approximation can be simplified such that the real part of the optical conductivity is extracted without the need for a parameterization of the optical conductivity. This direct extraction is shown for Fourier transform infrared (FTIR) transmittance measurements of CVD graphene on silicon in the photon energy range of 370–7000 cm{sup −1}. From the real part of the optical conductivity, the carrier density, mobility, and number of graphene layers are determined but also residue, originating from the graphene transfer, is detected. FTIR transmittance analyzed with the improved thin film approximation is shown to be a non-invasive, easy, and accurate measurement and analysis method for assessing the quality of graphene and can be used for other 2-D materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2014

Dielectric constant and low-frequency infrared spectra for liquid water and ice Ih within the E3B model

Two intrinsic difficulties in modeling condensed-phase water with conventional rigid non-polarizable water models are: reproducing the static dielectric constants for liquid water and ice Ih, and generating the peak at about 200 cm{sup −1} in the low-frequency infrared spectrum for liquid water. The primary physical reason for these failures is believed to be the missing polarization effect in these models, and consequently various sophisticated polarizable water models have been developed. However, in this work we pursue a different strategy and propose a simple empirical scheme to include the polarization effect only on the dipole surface (without modifying a model's intermolecular interaction potential). We implement this strategy for our explicit three-body (E3B) model. Our calculated static dielectric constants and low-frequency infrared spectra are in good agreement with experiment for both liquid water and ice Ih over wide temperature ranges, albeit with one fitting parameter for each phase. The success of our modeling also suggests that thermal fluctuations about local minima and the energy differences between different proton-disordered configurations play minor roles in the static dielectric constant of ice Ih. Our analysis shows that the polarization effect is important in resolving the two difficulties mentioned above and sheds some light on the origin of several features in the low-frequency infrared spectra for liquid water and ice Ih.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2014

Studies of planetary boundary layer by infrared thermal imagery

The IR camera is a relatively novel device for remote sensing of atmospheric thermal processes from the Planetary Boundary Layer (PBL) based on measurements of the infrared radiation. Infrared radiation is energy radiated by the motion of atoms and molecules on the surface of aerosols, when their temperature is more than absolute zero. The IR camera measures directly the intensity of radiation emitted by aerosols which is converted by an imaging sensor into an electric signal, resulting a thermal image. Every image pixel that corresponds to a specific radiance is pre-processed to identify the brightness temperature. The thermal infrared imaging radiometer used in this study, NicAir, is a precision radiometer developed by Prata et al. The device was calibrated for the temperature range of 270–320 K and using a calibration table along with image processing software, important information about variations in temperature can be extracted from acquired IR images. The PBL is the lowest layer of the troposphere where the atmosphere interacts with the ground surfaces. The importance of PBL lies in the fact that it provides a finite but varying volume in which pollutants can disperse. The aim of this paper is to analyze the PBL altitude and thickness variations over Iasi region using the IR imaging camera as well as its behavior from day to night and thermal processes occurring in PBL.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2015

Correlation of infrared spectra and phase transitions in annealed proton-exchanged MgO doped LiNbO{sub 3}

Infrared spectra of OH{sup −} groups in annealed proton-exchanged (APE) 5 mol. % MgO-doped LiNbO{sub 3} (MgO:LiNbO{sub 3}) crystals were studied using the Fourier transform infrared spectroscopy technique. Samples were prepared by benzoic acid proton-exchange followed with thermal annealing in oxygen. Evolutions of absorption peaks in APE MgO:LiNbO{sub 3} crystals were recorded and analyzed. Comparing with none-doped APE LiNbO{sub 3} crystals, a different phase transition behavior was found during thermal annealing. A periodically poled MgO:LiNbO{sub 3} slab waveguide was prepared using identical procedures, and the second harmonic generation (SHG) signals were measured. Comparing the obtained SHG results with the infrared spectra, relationships between the phase transitions and the recovery of second-order nonlinear coefficients during thermal annealing were investigated. Finally, a method for optimizing the performance of MgO:LiNbO{sub 3} waveguides was proposed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2015

Infrared and Raman spectra, DFT-calculations and spectral assignments of germacyclohexane

Raman spectra of germacyclohexane in liquid and solid states were recorded and depolarization data obtained. Infrared absorption spectra of the vapor and liquid have been studied. The wavenumbers of the vibrational modes were derived in the harmonic and anharmonic approximation in B3LYP/ccpVTZ calculations. According to the calculations, germacyclohexane exists in the stable chair conformation, whereas a possible twist form should have more than 15 kJ·mol{sup -1} higher enthalpy of formation what makes this conformer experimentally not observable. The 27 A' and 21 A'' fundamentals were assigned on the basis of the calculations and infrared and Raman band intensities, contours of gas phase infrared spectral bands and Raman depolarization measurements. An average discrepancy of ca. 0.77 % was found between the observed and the calculated anharmonic wavenumbers for the 48 modes. Substitution of carbon atom with Ge atom in the cyclohexane ring is reasoning flattening of the ring.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2015

Near-infrared photodetectors utilizing MoS{sub 2}-based heterojunctions

Near-infrared photodetectors are developed using graphene/MoS{sub 2} and WSe{sub 2}/MoS{sub 2} vertical heterojunctions. These heterojunctions exhibit diode-rectifying behavior in the dark and enhanced photocurrent upon near-infrared irradiation. The photocurrent increases with increasing near-infrared power, leading to the photoresponsibility of 0.14 and 0.3 A W{sup −1} for the graphene/MoS{sub 2} and WSe{sub 2}/MoS{sub 2} heterojunctions, respectively, which are much higher than the photoresponsibility reported for a multilayer MoS{sub 2} phototransistor.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2016

Temperature induced modification of the mid-infrared response of single-walled carbon nanotubes

The temperature dependences of the absorbance spectra of thin free-standing single-walled carbon nanotube (SWCNT) films were studied in the infrared range (700–6200 cm{sup −1}) while heating the air from 300 to 575 K. The observed temperature variation in the infrared absorbance spectra has been explained by two different physical factors. The first one is the strong temperature dependence of the conductivity of p-type doped semiconducting SWCNTs. The second one is the temperature dependence of electron relaxation time of intraband electron transitions in metallic SWCNTs. The possibility of the separation of contributions from the interband and intraband transitions to the infrared spectra of SWCNT films has been demonstrated.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2016

Generalized theoretical method for the interaction between arbitrary nonuniform electric field and molecular vibrations: Toward near-field infrared spectroscopy and microscopy

A theoretical method to compute infrared absorption spectra when a molecule is interacting with an arbitrary nonuniform electric field such as near-fields is developed and numerically applied to simple model systems. The method is based on the multipolar Hamiltonian where the light-matter interaction is described by a spatial integral of the inner product of the molecular polarization and applied electric field. The computation scheme is developed under the harmonic approximation for the molecular vibrations and the framework of modern electronic structure calculations such as the density functional theory. Infrared reflection absorption and near-field infrared absorption are considered as model systems. The obtained IR spectra successfully reflect the spatial structure of the applied electric field and corresponding vibrational modes, demonstrating applicability of the present method to analyze modern nanovibrational spectroscopy using near-fields. The present method can use arbitral electric fields and thus can integrate two fields such as computational chemistry and electromagnetics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2016

Thermally and vibrationally induced conformational isomerizations, infrared spectra, and photochemistry of gallic acid in low-temperature matrices

Near-infrared (near-IR) narrowband selective vibrational excitation and annealing of gallic acid (3,4,5-trihydroxybenzoic acid) isolated in cryogenic matrices were used to induce interconversions between its most stable conformers. The isomerizations were probed by infrared spectroscopy. An extensive set of quantum chemical calculations, carried out at the DFT(B3LYP)/6-311++G(d,p) level of approximation, was used to undertake a detailed analysis of the ground state potential energy surface of the molecule. This investigation of the molecule conformational space allowed extracting mechanistic insights into the observed annealing- or near-IR-induced isomerization processes. The infrared spectra of the two most stable conformers of gallic acid in N{sub 2}, Xe, and Ar matrices were fully assigned. Finally, the UV-induced photochemistry of the matrix isolated compound was investigated.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2017

Sub-Doppler infrared spectroscopy of CH 2 OH radical in a slit supersonic jet: Vibration-rotation-tunneling dynamics in the symmetric CH stretch manifold

In this paper, the sub-Doppler CH-symmetric stretch (ν 3 ) infrared absorption spectrum of a hydroxymethyl (CH 2 OH) radical is observed and analyzed with the radical formed in a slit-jet supersonic discharge expansion (T rot = 18 K) via Cl atom mediated H atom abstraction from methanol. The high sensitivity of the spectrometer and reduced spectral congestion associated with the cooled expansion enable first infrared spectroscopic observation of hydroxymethyl transitions from both ± symmetry tunneling states resulting from large amplitude COH torsional motion. Nuclear spin statistics due to exchange of the two methyl H-atoms aid in unambiguous rovibrational assignment of two A-type K a = 0 ← 0 and K a = 1 ← 1 bands out of each ± tunneling state, with additional spectral information obtained from spin-rotation splittings in P, Q, and R branch K a = 1 ← 1 transitions that become resolved at low N. A high level ab initio potential surface (CCSD(T)-f12b/cc-pvnzf12 (n = 2,3)/CBS) is calculated in the large amplitude COH torsional and CH 2 wag coordinates, which in the adiabatic approximation and with zero point correction predicts ground state tunneling splittings in good qualitative agreement with experiment. Finally, of particular astrochemical interest, a combined fit of the present infrared ground state combination differences with recently reported millimeter-wave frequencies permits the determination of improved accuracy rotational constants for the ground vibrational state, which will facilitate ongoing millimeter/microwave searches for a hydroxymethyl radical in the interstellar medium.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2019

Characterization of high-explosive detonations using broadband infrared external cavity quantum cascade laser absorption spectroscopy

Infrared laser absorption spectroscopy provides a powerful tool for probing physical and chemical properties of high explosive detonations. A broadly-tunable swept-wavelength external cavity quantum cascade laser (ECQCL) operating in the mid-wave infrared (MWIR) spectral region is used to measure transmission through explosive fireballs generated from 14 g charges of 4 different explosive types detonated in an enclosed chamber. Analysis of time-resolved transmission and emission at a 2 µs sampling rate shows the evolution of fireball infrared opacity in the first 10 ms after detonation. Broadband high-resolution absorption spectra acquired over the spectral range 2050-2300 cm -1 (4.35-4.88 µm) at a 100 Hz rate are used to measure properties of fireball evolution over longer time scales out to 100 s. Path-integrated concentrations of combustion products CO, CO 2 , H 2 O, and N 2 O are measured and show evolutions over multiple time scales and significant differences between explosive types. Spectral analysis is used to characterize gas temperature and to measure broadband attenuation from absorption and scattering of particulates. In conclusion, analysis of the results provides information on the MWIR optical properties, gaseous detonation/combustion products, and particulates throughout the explosive process including initial detonation, fireball expansion and cooling, and diffusive mixing in the chamber.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗

DOE OSTI2014

The optical and infrared photometric evolution of the recent stellar merger, V1309 Sco

Nova Sco 2008 was recently shown to have resulted from the merger of the two stars in the contact binary V1309 Sco. This is the first stellar merger ever observed between two convective stars. We present archival data, new infrared photometry, and Hubble Space Telescope WFC3 imaging of V1309 Sco. Spitzer observations show that it had a large infrared excess in the 3.6 μm to 8 μm range more than a year before the merger. Standard color diagnostics of the pre-merger infrared colors place V1309 Sco in the same region where evolved stars with chemically complex mass loss are located. Since the nova outburst subsided in optical bandpasses in 2008, the merger remnant's brightness in optical bandpasses, near-IR bandpasses, and the Spitzer 3.6 μm and 4.5 μm channels has varied by several magnitudes and in complex ways. A temporary, strong increase in the reddening during 2010 suggests the occurrence of a dust formation event. We point out several peculiarities in the relative fluxes and time behavior of the optical and near-IR magnitudes, which could be explained if some of the photometric bandpasses in the 1-5 μm range are strongly affected by emission lines.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2014

Alma observations of nearby luminous infrared galaxies with various agn energetic contributions using dense gas tracers

We present the results of our ALMA Cycle 0 observations, using HCN/HCO{sup +}/HNC J = 4-3 lines, of six nearby luminous infrared galaxies with various energetic contributions from active galactic nuclei (AGNs) estimated from previous infrared spectroscopy. These lines are very effective for probing the physical properties of high-density molecular gas around the hidden energy sources in the nuclear regions of these galaxies. We find that HCN to HCO{sup +} J = 4-3 flux ratios tend to be higher in AGN-important galaxies than in starburst-dominated regions, as was seen at the J = 1-0 transition, while there is no clear difference in the HCN-to-HNC J = 4-3 flux ratios among observed sources. A galaxy with a starburst-type infrared spectral shape and very large molecular line widths shows a high HCN-to-HCO{sup +} J = 4-3 flux ratio, which could be due to turbulence-induced heating. We propose that enhanced HCN J = 4-3 emission relative to HCO{sup +} J = 4-3 could be used to detect more energetic activity than normal starbursts, including deeply buried AGNs, in dusty galaxy populations.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2015

Spectral calibration in the mid-infrared: Challenges and solutions

We present spectra obtained with the Infrared Spectrograph on the Spitzer Space Telescope of 33 K giants and 20 A dwarfs to assess their suitability as spectrophotometric standard stars. The K giants confirm previous findings that the strength of the SiO absorption band at 8 μm increases for both later optical spectral classes and redder (B–V){sub 0} colors, but with considerable scatter. For K giants, the synthetic spectra underpredict the strengths of the molecular bands from SiO and OH. For these reasons, the assumed true spectra for K giants should be based on the assumption that molecular band strengths in the infrared can be predicted accurately from neither optical spectral class or color nor synthetric spectra. The OH bands in K giants grow stronger with cooler stellar temperatures, and they are stronger than predicted by synthetic spectra. As a group, A dwarfs are better behaved and more predictable than the K giants, but they are more likely to show red excesses from debris disks. No suitable A dwarfs were located in parts of the sky continuously observable from Spitzer, and with previous means of estimating the true spectra of K giants ruled out, it was necessary to use models of A dwarfs to calibrate spectra of K giants from observed spectral ratios of the two groups and then use the calibrated K giants as standards for the full database of infrared spectra from Spitzer. We also describe a lingering artifact that affects the spectra of faint blue sources at 24 μm.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2015

ON INFRARED EXCESSES ASSOCIATED WITH Li-RICH K GIANTS

Infrared (IR) excesses around K-type red giants (RGs) have previously been discovered using Infrared Astronomy Satellite (IRAS) data, and past studies have suggested a link between RGs with overabundant Li and IR excesses, implying the ejection of circumstellar shells or disks. We revisit the question of IR excesses around RGs using higher spatial resolution IR data, primarily from the Wide-field Infrared Survey Explorer. Our goal was to elucidate the link between three unusual RG properties: fast rotation, enriched Li, and IR excess. Our sample of RGs includes those with previous IR detections, a sample with well-defined rotation and Li abundance measurements with no previous IR measurements, and a large sample of RGs asserted to be Li-rich in the literature; we have 316 targets thought to be K giants, about 40% of which we take to be Li-rich. In 24 cases with previous detections of IR excess at low spatial resolution, we believe that source confusion is playing a role, in that either (a) the source that is bright in the optical is not responsible for the IR flux, or (b) there is more than one source responsible for the IR flux as measured in IRAS. We looked for IR excesses in the remaining sources, identifying 28 that have significant IR excesses by ∼20 μm (with possible excesses for 2 additional sources). There appears to be an intriguing correlation in that the largest IR excesses are all in Li-rich K giants, though very few Li-rich K giants have IR excesses (large or small). These largest IR excesses also tend to be found in the fastest rotators. There is no correlation of IR excess with the carbon isotopic ratio, {sup 12}C/{sup 13}C. IR excesses by 20 μm, though relatively rare, are at least twice as common among our sample of Li-rich K giants. If dust shell production is a common by-product of Li enrichment mechanisms, these observations suggest that the IR excess stage is very short-lived, which is supported by theoretical calculations. Conversely, the Li-enrichment mechanism may only occasionally produce dust, and an additional parameter (e.g., rotation) may control whether or not a shell is ejected.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2013

Serendipitous discovery of an infrared bow shock near PSR J1549–4848 with Spitzer

We report on the discovery of an infrared cometary nebula around PSR J1549–4848 in our Spitzer survey of a few middle-aged radio pulsars. Following the discovery, multi-wavelength imaging and spectroscopic observations of the nebula were carried out. We detected the nebula in Spitzer Infrared Array Camera 8.0, Multiband Imaging Photometer for Spitzer 24 and 70 μm imaging, and in Spitzer IRS 7.5-14.4 μm spectroscopic observations, and also in the Wide-field Infrared Survey Explorer all-sky survey at 12 and 22 μm. These data were analyzed in detail, and we find that the nebula can be described with a standard bow shock shape, and that its spectrum contains polycyclic aromatic hydrocarbon and H{sub 2} emission features. However, it is not certain which object drives the nebula. We analyze the field stars and conclude that none of them can be the associated object because stars with a strong wind or mass ejection that usually produce bow shocks are much brighter than the field stars. The pulsar is approximately 15'' away from the region in which the associated object is expected to be located. In order to resolve the discrepancy, we suggest that a highly collimated wind could be emitted from the pulsar and produce the bow shock. X-ray imaging to detect the interaction of the wind with the ambient medium- and high-spatial resolution radio imaging to determine the proper motion of the pulsar should be carried out, which will help verify the association of the pulsar with the bow shock nebula.

79 ASTRONOMY AND ASTROPHYSICS↗