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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 1,189 records · Page 66
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on H11I(NO3)2 by Materials Project

(NH4)2H3O6I crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of two ammonium molecules and one H3O6I framework. In the H3O6I framework, there are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.67 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.67 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.66 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one I1- atom. The O–I bond length is 2.00 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one I1- atom. The O–I bond length is 1.99 Å. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one I1- atom. The O–I bond length is 1.86 Å. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one I1- atom. The O–I bond length is 1.85 Å. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one I1- atom. The O–I bond length is 1.86 Å. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one I1- atom. The O–I bond length is 1.99 Å. I1- is bonded in an octahedral geometry to six O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuI2 by Materials Project

CuI2 is Cyanogen Chloride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one copper iodide molecule. Cu2+ is bonded in a linear geometry to two equivalent I1- atoms. Both Cu–I bond lengths are 2.39 Å. I1- is bonded in a single-bond geometry to one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CO2 by Materials Project

CO2 is Cyanogen Chloride-derived structured and crystallizes in the orthorhombic Cmce space group. The structure is zero-dimensional and consists of four carbon dioxide molecules. C4+ is bonded in a linear geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.17 Å. O2- is bonded in a single-bond geometry to one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SO4 by Materials Project

SO4 is Silicon tetrafluoride-like structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four sulfuric acid molecules. S is bonded in a tetrahedral geometry to four equivalent O atoms. All S–O bond lengths are 1.48 Å. O is bonded in a single-bond geometry to one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CO2 by Materials Project

CO2 is Cyanogen Chloride-derived structured and crystallizes in the trigonal R-3c space group. The structure is zero-dimensional and consists of twenty-four carbon dioxide molecules. C4+ is bonded in a linear geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.18 Å. O2- is bonded in a single-bond geometry to one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoCl6 by Materials Project

MoCl6 is Hg_xSn structured and crystallizes in the trigonal P-31m space group. The structure is zero-dimensional and consists of one hexachloromolybdenum molecule. Mo6+ is bonded in an octahedral geometry to six equivalent Cl1- atoms. All Mo–Cl bond lengths are 2.31 Å. Cl1- is bonded in a single-bond geometry to one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThBr2 by Materials Project

ThBr2 is Cyanogen Chloride-derived structured and crystallizes in the tetragonal I4_1/amd space group. The structure is zero-dimensional and consists of eight dibromothorium molecules. Th is bonded in a linear geometry to two equivalent Br atoms. Both Th–Br bond lengths are 2.70 Å. Br is bonded in a single-bond geometry to one Th atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CSe2 by Materials Project

CSe2 is Cyanogen Chloride-derived structured and crystallizes in the orthorhombic Cmce space group. The structure is zero-dimensional and consists of four methanediselenole molecules. C4+ is bonded in a linear geometry to two equivalent Se2- atoms. Both C–Se bond lengths are 1.71 Å. Se2- is bonded in a single-bond geometry to one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2024

The Radical Atom: Mechanosynthetic 3D Printing of an Atomically Precise SPM Tip

This research effort sought to overcome current limitations in scanning probe-based atomic manipulation to enable atomically precise manufacturing (APM). Previous theoretical and experimental works on atom by atom and molecule by molecule fabrication of precise structures are limited to essentially to two-dimensions. APM will enable a paradigm shift in 21st century manufacturing practices in which every single atom in a electronic chip, device or machine can be placed in an exact and predefined position in three-dimensions. By providing a general method for generating reproducible SPM tip structure, this project will drive forward the entire field of atomically precise scanning probe microscopy, opening the door to positional control of nearly arbitrary covalent chemistry. Such control could, for example, be used in applications such as novel 2.5 or 3D microchip fabrication. The creation of a unique manufacturing method through APM has the potential to impact technologies at the theoretical limits of performance, weight, and utility including: solid-state quantum and spintronic computing systems, high efficiency optical antenna, solar power systems, defect engineered materials and extremely efficient catalysts. Although this experiment focused on pick-and-place non-scalable APM, the better understanding of the chemistry is crucial to the eventual goal of scalable APM. To place individual atoms into a specified location is a seminal aspiration of researchers and engineers in the many fields and may have early premium applications in medical devices and microelectronics.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2020

Hetero-site Double Core Ionization Energies with Sub-electronvolt Accuracy from Delta-Coupled-Cluster Calculations

Benchmark scalar-relativistic delta-coupled-cluster calculations of hetero-site double core ionization energies of small molecules containing second-row elements are reported. The present study has focused on the high-spin triplet components of two-site double core-ionized states, which are single reference in character and consistent with the use of standard coupledcluster methods. Contributions to computed double core ionization energies from electron-correlation and basis-set effects as well as corrections to the core-valence separation approximation have been analyzed. Furthermore, on the basis of systematic convergence of computational results with respect to these effects, delta-coupled-cluster calculations have been shown to be capable of providing accurate double core ionization energies with remaining errors estimated to be below 0.3 eV, and thus they are recommended for use to facilitate experimental studies of two-site double core-ionized states that are involved in X-ray pump/X-ray probe studies of electronic and molecular dynamics following inner shell ionization or excitation.

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

The promising role of proteomes and metabolomes in defining the single-cell landscapes of plants

The plant community has a strong track-record of RNA sequencing technology deployment, which combined with the recent advent of spatial platforms (e.g., 10x genomics), has resulted in an explosion of outstanding single cell and nuclei datasets that can be put in an in situ context within tissues (e.g., a cell atlas)1. In the genomics era, application of proteomics technologies in the plant sciences has always trailed behind that of RNA sequencing technologies, largely due to accessibility, ease-of-use and access to expertise along with depth of analysis benefits. On the other hand, the use of early analytical tools for characterizing small molecules (metabolites) from plant systems predates nucleic acid sequencing and proteomics analysis2, as the search for plant-based natural products has played a significant role in improving human health throughout history. However, the employment of proteomics and metabolomics assays for characterizing plant cell processes now remains significantly behind transcriptional approaches, even though both provide a direct functional readout of cell states and phenotypes.

Anderton, Christopher R. [BATTELLE (PACIFIC NW LAB↗
DOE OSTI2024

Direct and Inverse Photoelectron Spectroscopy Evidence for a Revised Picture of Electronic States of Negative Polarons in n‐Doped C 60

Abstract Determining the electronic levels associated with polarons, the fundamental charge carriers in organic semiconductors, is key to understanding the charge transport properties of these materials. Recent findings challenge the traditional view of these electronic levels by highlighting the importance of intra‐molecular Coulomb interactions in polarons. Experimental evidence was previously presented for a revised model of the negative polaron in the case of the polymer semiconductor poly(NDI2OD‐T 2 ); there, the addition of an excess electron was seen to lead to the emergence of a singly occupied state within the energy gap of the undoped material and an unoccupied state above the edge of the conduction states . Here, focus is on a small‐molecule semiconductor, C 60 , and spectral evidence is provided of a similar picture for the new states appearing upon polaron formation. Specifically, direct and inverse photoemission spectroscopy is used to investigate the density of states in C 60 films n‐doped with two dimeric dopants. The Coulomb interaction energy (Hubbard U ) of the C 60 anion is experimentally determined to be ≈1.1 eV, a value that aligns closely with theoretical predictions.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NO2 by Materials Project

NO2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four nitrous acid molecules. N is bonded in a 2-coordinate geometry to two equivalent O atoms. Both N–O bond lengths are 1.20 Å. O is bonded in a single-bond geometry to one N atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BCl3 by Materials Project

BCl3 crystallizes in the hexagonal P6_3/m space group. The structure is zero-dimensional and consists of two boron trichloride molecules. B3+ is bonded in a trigonal planar geometry to three equivalent Cl1- atoms. All B–Cl bond lengths are 1.74 Å. Cl1- is bonded in a single-bond geometry to one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BI3 by Materials Project

BI3 is beta Sn-like structured and crystallizes in the hexagonal P6_3/m space group. The structure is zero-dimensional and consists of two boron triiodide molecules. B3+ is bonded in a trigonal planar geometry to three equivalent I1- atoms. All B–I bond lengths are 2.13 Å. I1- is bonded in a single-bond geometry to one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BBr3 by Materials Project

BBr3 is beta Sn-like structured and crystallizes in the hexagonal P6_3/m space group. The structure is zero-dimensional and consists of two boron tribromide molecules. B3+ is bonded in a trigonal planar geometry to three equivalent Br1- atoms. All B–Br bond lengths are 1.91 Å. Br1- is bonded in a single-bond geometry to one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NO2 by Materials Project

NO2 crystallizes in the cubic Im-3 space group. The structure is zero-dimensional and consists of twelve nitrous acid molecules. N is bonded in a 2-coordinate geometry to two equivalent O atoms. Both N–O bond lengths are 1.20 Å. O is bonded in a single-bond geometry to one N atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NO2 by Materials Project

NO2 crystallizes in the cubic Im-3 space group. The structure is zero-dimensional and consists of twelve nitrous acid molecules. N is bonded in a 2-coordinate geometry to two equivalent O atoms. Both N–O bond lengths are 1.21 Å. O is bonded in a single-bond geometry to one N atom.

36 MATERIALS SCIENCE↗