Search NASA⌕ Search

SEARCH · Search NASA

Results for “atomic and molecular clusters”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 19 records
All sourcesNASA NTRSDOE OSTI
NASA NTRS2000

Some Thermodynamic Considerations on the Physical and Quantum Nature of Space and Time

It is suggested that the Planck h = m(sub k)c Lambda(sub k) and the Boltzmann k = m(sub k)c nu(sub k)Constants have stochastic foundation. It is further suggested that a body of fluid at equilibrium is composed of a spectrum of molecular clusters (energy levels) the size of which are governed by the Maxwell-Boltzmann distribution function. Brownian motions are attributed to equilibrium between suspensions and molecular clusters. Atomic (molecular) transition between different size atomic- (molecular-) clusters (energy levels) is shown to result in emission/absorption of energy in accordance with Bohr's theory of atomic spectra. Physical space is identified as a tachyonic fluid that is Dirac's stochastic ether or de Broglie's hidden thermostat. Compressibility of physical space, in accordance with Planck's compressible ether, is shown to result in the Lorentz-Fitzgerald contraction, thus providing a causal explanation of relativistic effect in accordance with the perceptions of Poincare and Lorentz. The invariant Schrodinger equation is derived from the invariant Bernoulli equation for incompressible potential flow. Following Heisenberg a temporal uncertainty relation is introduced as Delta(nu(sub Beta)) Delta(Rho(sub Beta)) > = k.

Sohrab, Siavash H.↗
NASA NTRS1976

Molecular cluster theory for chemisorption of first row atoms on nickel /100/ surfaces

Self-consistent Hartree-Fock-Slater molecular cluster models for the chemisorption of first-row atoms on Ni(100) surfaces are presented. Energy levels and ground-state charge distributions are given for XNi5 clusters with the adatom X = H, C, N, O located in C4V symmetry at a fixed height of 2.0 au above the surface. The variation of properties with height was studied in detail for the case of oxygen. Theoretical results compare rather well with experimental photoelectron and energy-loss data. Local-densities-of-states diagrams are used to clarify the interaction between adsorbate levels and metal conduction bands.

Ellis, D. E.↗
NASA NTRS1987

Molecules in galaxies. IV - Molecular and atomic hydrogen in Virgo cluster galaxies

If gas and dust are well mixed in a galaxy, the dust mass should be proportional to the sum of the masses of atomic and molecular gas. This assumption has been used to estimate the mean conversion ratio between the flux in the CO J = 1-0 line and the molecular gas mass of a galaxy using a set of observations of the 100 microns continuum flux density, the H I 21 cm line flux and the CO line flux for a sample of spiral galaxies in the Virgo cluster; these galaxies have a wide variation in the ratio of CO to H I line flux. The result, N(H2) = 6.3 + or - 3.5 x 10 to the 20th mol/sq cm/(K x km/s), is in agreement with values inferred from observations of the molecular interstellar medium in the Galaxy.

Knapp, G. R.↗
NASA NTRS1981

Quantum chemical calculation of the equilibrium structures of small metal atom clusters

A decomposition of the molecular energy is presented that is motivated by the atom superposition and electron delocalization physical model of chemical binding. The energy appears in physically transparent form consisting of a classical electrostatic interaction, a zero order two electron exchange interaction, a relaxation energy, and the atomic energies. Detailed formulae are derived in zero and first order of approximation. The formulation extends beyond first order to any chosen level of approximation leading, in principle, to the exact energy. The structure of this energy decomposition lends itself to the fullest utilization of the solutions to the atomic sub problems to simplify the calculation of the molecular energy. If nonlinear relaxation effects remain minor, the molecular energy calculation requires at most the calculation of two center, two electron integrals. This scheme thus affords the prospects of substantially reducing the computational effort required for the calculation of molecular energies.

Kahn, L. R.↗
NASA NTRS1988

Catalog of open clusters and associated interstellar matter

The Catalog of Open Clusters and Associated Interstellar Matter summarizes observations of 128 open clusters and their associated ionized, atomic, and molecular iinterstellar matter. Cluster sizes, distances, radial velocities, ages, and masses, and the radial velocities and masses of associated interstellar medium components, are given. The database contains information from approximately 400 references published in the scientific literature before 1988.

Leisawitz, David↗
NASA NTRS1982

Electronic levels and charge distribution near the interface of nickel

The energy levels in clusters of nickel atoms were investigated by means of a series of cluster calculations using both the multiple scattering and computational techniques (designated SSO) which avoids the muffin-tin approximation. The point group symmetry of the cluster has significant effect on the energy of levels nominally not occupied. This influences the electron transfer process during chemisorption. The SSO technique permits the approaching atom or molecule plus a small number of nickel atoms to be treated as a cluster. Specifically, molecular levels become more negative in the O atom, as well as in a CO molecule, as the metal atoms are approached. Thus, electron transfer from the nickel and bond formation is facilitated. This result is of importance in understanding chemisorption and catalytic processes.

Waber, J. T.↗
NASA NTRS1991

The use of transition heights for the representation of ion composition

Several characteristic transition heights can be found in ionospheric ion-composition profiles. These are the boundaries between the regions dominated by light ions, atomic oxygen ions, molecular ions, and cluster ions, respectively. Ion-composition modeling can benefit from the use of these transition heights. Special emphasis is given to the 'upper' transition height H sub T (light ions to atomic oxygen) and to the 'lower' transition height h sub t (atomic oxygen to molecular ions). Transition-height models deduced from rocket and satellite measurements are compared with the heights predicted by the International Reference Ionosphere. Considerable discrepancies are found between the different models as well as between the models and independent measurements.

Bilitza, Dieter↗
NASA NTRS1990

Optical signatures of molecular particles via mass-selected cluster spectroscopy

A new molecular beam apparatus was developed to study optical absorption in cold (less than 100 K) atomic clusters and complexes produced by their condensation with simple molecular gases. In this instrument, ionized clusters produced in a laser vaporization nozzle source are mass selected and studied with photodissociation spectroscopy at visible and ultraviolet wavelengths. This new approach can be applied to synthesize and characterize numerous particulates and weakly bound complexes expected in planetary atmospheres and in comets.

Duncan, Michael A.↗
NASA NTRS1990

Electronic and molecular structure of carbon grains

Clusters of carbon atoms have been studied with large-scale ab initio calculations. Planar, single-sheet graphite fragments with 6 to 54 atoms were investigated, as well as the spherical C(sub 60) Buckminsterfullerene molecule. Polycyclic aromatic hydrocarbons (PAHs) have also been considered. Thermodynamic differences between diamond- and graphite-like grains have been studied in particular. Saturation of the peripheral bonds with hydrogen is found to provide a smooth and uniform convergence of the properties with increasing cluster size. For the graphite-like clusters the convergence to bulk values is much slower than for the three-dimensional complexes.

Almloef, Jan↗
NASA NTRS1989

Oxygen evolution on a SrFeO3 anode - Mechanistic considerations from molecular orbital theory

Various pathways proposed in the literature for the evolution of O2 in electrochemical oxidations are explored using the atom superposition and electron delocalization molecular orbital (ASED-MO) theory and the cluster models of the SrFeO3 surface as a prototype material. Calculations indicate that oxygen atoms can be easily formed on the (100) surface as well as on the edge cation sites of a SrFeO3 anode by the discharge of OH(-), followed by its deprotonation and electron transfer to the electrode. The O atoms can form O2 on the edge and corner sites, where the Fe(4+) is coordinated to four and three bulk oxygen anions, respectively. The calculations strongly disfavor mechanisms involving coupling of oxygen atoms adsorbed on different cations as well as a mechanism featuring an ozone intermediate.

Mehandru, S. P.↗
NASA NTRS1985

Dopant effect of yttrium and the growth and adherence of alumina on nickel-aluminum alloys

The atom superposition and electron delocalization molecular orbital theory and large cluster models have been employed to study cation vacancy diffusion in alpha-Al2O3 and the bonding of alpha-Al2O3 to nickel, aluminum, and yttrium surfaces. Al(3+) diffusion barriers in alpha-Al2O3 by the vacancy mechanism are in reasonable agreement with experiment. The barrier to Y(3+) diffusion is predicted to be much higher. Since addition of yttrium to transition metal alloys is known to reduce the growth rate and stress convolutions in protective alumina scales, this result suggests the rate-limiting step in scale growth is cation vacancy diffusion. This may partially explain the beneficial effect of yttrium dopants on scale adhesion. The theory also predicts a very strong bonding between alumina and yttrium at the surface of the alloy. This may also be important to the adhesion phenomenon. It is also found that aluminum and yttrium atoms bond very strongly to nickel because of charge transfer from their higher lying valence orbitals to the lower lying nickel s-d band.

Anderson, A. B.↗
NASA NTRS1985

Understanding the high pressure properties of molecular solids and molecular surfaces deposited on hetrogeneous substrates

Work directed toward understanding the high pressure properties of molecular solids and molecular surfaces deposited on hetrogeneous substrates is reported. The motivation, apart from expanding our basic knowledge about these systems, was to understand and predict the properties of new materials synthesized at high pressure, including pressure induced metallic and superconducting states. As a consequence, information about the states of matter of the Jovian planets and their satellites, which are natural high pressure laboratories was also provided. The work on molecular surfaces and finite two and three dimensional clusters of atoms and molecules was connected with the composition and behavior of planetary atmospheres and on the processes involved in forming surface layers, which is vital to the development of composite materials and microcircuitry.

Etters, R. D.↗
NASA NTRS1981

Cluster adsorption on amorphous and crystalline surfaces - A molecular dynamics study of model Pt on Cu and model Pd on Pt

Molecular dynamics was used to study the structure, dispersion and short-time behavior of ten-atom clusters adsorbed onto amorphous and crystalline substrates, in which the cluster atoms differed from the substrate atoms. Two adatom-substrate model systems were chosen; one, in which the interaction energy between adatom pairs was greater than that between substrate pairs, and the other, in which the reverse was true. At relatively low temperature ranges, increased dispersion of cluster atoms occurred: (a) on the amorphous substrate as compared to the FCC(100) surface, (b) with increasing reduced temperature, and (c) with adatom-substrate interaction energy stronger than adatom-adatom interaction. Two-dimensional clusters (rafts) on the FCC(100) surface displayed migration of edge atoms only, indicating a mechanism for the cluster rotation and shape changes found in experimental studies.

Garofalini, S. H.↗
NASA NTRS1980

Carbon Fibers Conductivity Studies

In an attempt to understand the process of electrical conduction in polyacrylonitrile (PAN)-based carbon fibers, calculations were carried out on cluster models of the fiber consisting of carbon, nitrogen, and hydrogen atoms using the modified intermediate neglect of differential overlap (MINDO) molecular orbital (MO) method. The models were developed based on the assumption that PAN carbon fibers obtained with heat treatment temperatures (HTT) below 1000 C retain nitrogen in a graphite-like lattice. For clusters modeling an edge nitrogen site, analysis of the occupied MO's indicated an electron distribution similar to that of graphite. A similar analysis for the somewhat less stable interior nitrogen site revealed a partially localized II electron distribution around the nitrogen atom. The differences in bonding trends and structural stability between edge and interior nitrogen clusters led to a two-step process proposed for nitrogen evolution with increasing HTT.

Yang, C. Y.↗
NASA NTRS1984

A proposal for the proper use of pseudopotentials in molecular orbital cluster model studies of chemisorption

The interaction of CO with Cu5, Ni5, and Al4 are treated as model systems for molecular adsorption on metal surfaces. The effect of the use of pseudopotentials for the metal atoms is studied by considering three types of clusters. In the first case, all of the metal electrons are explicitly included in the wave function; an all electron (AE) treatment. In the second case, the metal atom which directly interacts with the CO is described by AE but the remaining metal atoms include a pseudopotential for their core electrons. Finally, in the third case, all of the metal atoms in the cluster have a pseudopotential treatment for the core electrons. The AE cluster results are taken as reference values for the two pseudopotential treatments. The mixed cluster results are in excellent agreement with those of the all AE clusters; however, the results for the all pseudopotential cluster of Ni5CO or of Cu5CO are qualitatively different. The pseudopotential treatment for all of the metal atoms often leads to results that contain serious errors and it is not a reliable approach.

Bagus, P. S.↗
NASA NTRS1997

Optical and Atomic Force Microscopy Characterization of PbI2 Quantum Dots

Lead iodide (PbI2) clusters were synthesized from the chemical reaction of NaI (or KI) with Pb(NO3)2 in H2O, D2O, CH3OH, and C3H7OH media. The observation of the absorption features above 350 nm with the help of integrating sphere accessory strongly suggests the quantum dot formation of PbI2 in solution. Spectral comparison between the synthesized PbI2 clusters in solution and PbI2 nanophase by impregnation of PbI2 in four different pore-sized porous silica indicates that the PbI2 cluster size in solution is less than 2.5 nm in lateral dimension. Atomic force microscopy (AFM) measurements show that the PbL clusters deposited onto three different molecularly flat surfaces are single-layered. The measured height is 1.0 - 0.1 nm. The swollen layer thickness can be attributed to the intralayer contraction from the strong lateral interaction among PbI2 molecules, which is supported by ab initio calculation. Raman scattering measurement of LO and TO modes of PbI2 in bulk and in the confined state were also conducted in 50-150 cu cm region. The observed three bands at 74, %, 106 1/cm are assigned to TO2, LO2, and LO, mode, respectively. The relatively small red-shift in LO modes may be caused by the surface phonon polaritons of PbI2 nanophase in the porous silica.

Mu, R.↗
NASA NTRS1982

Quantum chemical calculation of the equilibrium structures of small metal atom clusters

Metal atom clusters are studied based on the application of ab initio quantum mechanical approaches. Because these large 'molecular' systems pose special practical computational problems in the application of the quantum mechanical methods, there is a special need to find simplifying techniques that do not compromise the reliability of the calculations. Research is therefore directed towards various aspects of the implementation of the effective core potential technique for the removal of the metal atom core electrons from the calculations.

Kahn, L. R.↗
NASA NTRS1982

Application of ion-induced nucleation mass spectrometry in the analysis of trace gases evolved from a polyimide film during the thermal curing stages

Trace gases evolved from a polyimide film during its thermal curing stages have been studied using ion-induced nucleation mass spectrometry. The technique involved exposing the test gas sample to a low energy beta source and recording the masses of the ion-induced molecular clusters formed in the reaction chamber. On the basis of the experimentally observed molecular cluster spectra, it has been concluded that the dominant trace component had a molecular weight of 87 atomic mass units. This component has been identified as a molecule of dimethylacetamide (DMAC) which had been used as a solvent in the preparation of the test polyimide specimen. This identification has been further confirmed by comparing the spectra of the test gas sample and the DMAC calibration sample obtained with a conventional mass spectrometer. The advantages of the ion-induced nucleation mass spectrometer versus the conventional mass spectrometer are discussed.

Smith, A. C.↗