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At least 307 records · Page 17Linked to original sources

PubMed2005

Adhesion between graphite and modified polyester surfaces: a theoretical study.

This study examines the adhesion of graphite to functionalized polyester surfaces using a range of qualitative and quantitative measures of theoretical adhesion. Modifications to the polyester surfaces include the addition of hydroxyl, carboxyl, or fluorine substituents with coverages of 0.4 and 0.9 groups per nm(2). In each case, the introduction of substituents to the surface of the polyester was calculated to lead to reduced adhesion to graphite. Effects of surface relaxation on adhesion are studied by employing different simulation protocols. The theoretical results suggest one mechanism to reduce adhesion to carbonaceous solids is to increase atomic roughness using strongly hydrophilic or alternatively strongly hydrophobic substituents.

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PubMed2006

Ab initio molecular dynamics study of heterogeneous oxidation of graphite by means of gas-phase nitric acid.

The interaction between gas-phase nitric acid and the graphite surface is taken as a simple model of interactions occurring at the surface of atmospheric soot particles. In particular, we study the heterogeneous processes that lead to the dissociation of the nitric acid and the production of nitrous acid. The atomistic details of the reaction mechanisms are reproduced by use of the new metadynamics method. The binding interactions of the HNO3 molecule and its fragments with the graphite surface are calculated, and the role of the surface in catalyzing the reaction is taken into account. From the reactive trajectory generated by the metadynamics, it is seen that the path goes through several different intermediate states. We analyze in detail the electronic structures and spin density distributions of the relevant products and report on the mechanisms and the main features of the transition regions relative to all the activated processes observed.

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PubMed2006

Influence of graphite addition on the reactivity of Ti powder with H2 under ball milling.

The effect of graphite addition on the mechanism of hydrogen uptake by titanium during mechanochemical activation in hydrogen flow was studied using kinetic, structural, microscopic, and spectroscopic techniques. As was found, already a small graphite admixture of about 0.5 wt % changed the kinetics of mechanically induced H2 sorption and significantly stimulated Ti-H2 interaction. Two new types of occupation sites available for hydrogen were observed, which are characterized by low H2 desorption temperatures: about 650 and 750 K instead of 1000 K.

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PubMed2006

Scanning tunneling microscopy and scanning tunneling spectroscopy studies of planar and nonplanar naphthalocyanines on graphite (0001). Part 1: effect of nonplanarity on the adlayer structure and voltage-induced flipping of nonplanar tin-naphthalocyanine.

The adsorption of base-free naphthalocyanine (Nc), a planar molecule, and tin-naphthalocyanine (SnNc), a nonplanar molecule, on a freshly cleaved highly oriented pyrolytic graphite (HOPG) surface at low sample temperature (50 K) has been studied using a variable-temperature scanning tunneling microscope in ultra-high vacuum conditions. The planar molecules form large areas of defect-free ordered monolayer with high molecular packing density while the nonplanar molecules show different phases of adsorption with lower molecular packing density. The SnNc adlayers follow the same geometry as the graphite substrate and form pure phases of adsorption with either all molecules in a Sn(2+) up or Sn(2+) down geometry. Moreover, a one-dimensional selectivity is observed in still another phase of Sn(2+) down geometry. Multilayers show a completely different kind of adsorption in each case. Nc molecules show columnar pi-stacking whereas the SnNc molecules exhibit noncolumnar stacking. Distinctly, a voltage-induced flipping of nonplanar tin-naphthalocyanine in the monolayer has been observed which can possibly be applied to single-molecular information storage.

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PubMed2006

Scanning tunneling microscopy and scanning tunneling spectroscopy studies of planar and nonplanar naphthalocyanine on graphite (0001). Part 2: tip-sample distance-dependent I-V spectroscopy.

Tip-sample distance-dependent current-voltage tunneling spectroscopy on monolayers of base-free naphthalocyanine (Nc), a planar molecule, and tin-naphthalocyanine (SnNc), a nonplanar molecule, has been studied on a freshly cleaved highly oriented pyrolytic graphite (HOPG) surface using a variable-temperature STM at 50 K under ultra-high vacuum conditions. The current-voltage curves show an unsymmetrical diode-like nature especially at large tip-sample distances in both cases. Normalized differential conductivity of all spectra has been considered for further analysis. The ionization and electron affinity levels are compared with the single-molecule local density of states (LDOS) near the Fermi energy using a theoretical calculation for Nc and SnNc. A tip-sample distance-dependent highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) gap shrinking is observed in the case of Nc, in which the filled levels of the molecules are pinned while the unfilled levels near the Fermi energy are shifting toward lower energy. In contrast, there is no such HOMO-LUMO gap shrinking in the case of the SnNc decreasing tip-sample distance. However, a subsequent increase in the tunneling current was observed by almost 1 order of magnitude compared with Nc. A model is proposed to explain this phenomenon where the Nc-graphite interface is considered as a pure capacitive interface.

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PubMed2006

In situ fabrication and graphitization of amorphous carbon nanowires and their electrical properties.

Individual amorphous carbon nanowires (a-CNWs) were fabricated inside a transmission electron microscope (TEM) by the electron beam induced deposition (EBID) method, and the a-CNWs were graphitized in situ by introducing Fe particles into these a-CNWs and controlled movement of the Fe particles in these CNWs. Detailed structural characterizations and electrical measurements were carried out, and it was found that the current-induced movement of Fe particles has significant effects in purifying the as-fabricated a-CNW, transforming the a-CNW into a graphitized-CNW (g-CNW). Two-terminal current voltage characteristics measurements showed that the g-CNW has a very good electrical conductivity with a resistivity of about 5.3 x 10(-4) Omega cm, a current carrying capacity of at least 4.35 mA, and a current density of 4.6 x 10(8) A/cm(2), and these values are comparable to those of multiwalled carbon nanotubes. Field emission characteristics of both a-CNWs and g-CNWs were also measured, and their respective Fowler-Nordheim plots were found to have basically a linear form.

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PubMed2006

Lithium adsorption on graphite from density functional theory calculations.

The structural, energetic, and electronic properties of the Li/graphite system are studied through density functional theory (DFT) calculations using both the local spin density approximation (LSDA), and the gradient-corrected Perdew-Burke-Ernzerhof (PBE) approximation to the exchange-correlation energy. The calculations were performed using plane waves basis, and the electron-core interactions are described using pseudopotentials. We consider a disperse phase of the adsorbate comprising one Li atom for each 16 graphite surface cells, in a slab geometry. The close contact between the Li nucleus and the graphene plane results in a relatively large binding energy (larger than 1.1 eV). A detailed analysis of the electronic charge distribution, density difference distribution, and band structures indicates that one valence electron is entirely transferred from the atom to the surface, which gives rise to a strong interaction between the resulting lithium ion and the cloud of pi electrons in the substrate. We show that it is possible to explain the differences in the binding of Li, Na, and K adatoms on graphite considering the properties of the corresponding cation/aromatic complexes.

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PubMed2005

Formation of graphitic structures in cobalt- and nickel-doped carbon aerogels.

We have prepared carbon aerogels (CAs) doped with cobalt or nickel through sol-gel polymerization of formaldehyde with the potassium salt of 2,4-dihydroxybenzoic acid, followed by ion exchange with M(NO3)2 (where M = Co2+ or Ni2+), supercritical drying with liquid CO2, and carbonization at temperatures between 400 and 1050 degrees C under a N2 atmosphere. The nanostructures of these metal-doped carbon aerogels were characterized by elemental analysis, nitrogen adsorption, high-resolution transmission electron microscopy (HRTEM), X-ray photoelectron spectroscopy (XPS), and X-ray diffraction (XRD). Metallic nickel and cobalt nanoparticles are generated during the carbonization process at about 400 and 450 degrees C, respectively, forming nanoparticles that are approximately 4 nm in diameter. The sizes and size dispersion of the metal particles increase with increasing carbonization temperatures for both materials. The carbon frameworks of the Ni- and Co-doped aerogels carbonized below 600 degrees C mainly consist of interconnected carbon particles with a size of 15-30 nm. When the samples are pyrolyzed at 1050 degrees C, the growth of graphitic nanoribbons with different curvatures is observed in the Ni- and Co-doped carbon aerogel materials. The distance of graphite layers in the nanoribbons is approximately 0.38 nm. These metal-doped CAs retain the overall open cell structure of metal-free CAs, exhibiting high surface areas and pore diameters in the micro- and mesoporic region.

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PubMed2005

LEED, STM, and TDS studies of ordered thin films of the rhombus-shaped polycondensed aromatic hydrocarbon C54H22, on MoS2, GeS, and graphite.

Low-energy electron diffraction (LEED), scanning tunneling microscopy (STM), and thermal desorption spectroscopy (TDS) are used to study vacuum vapor-deposited molecular thin films of the rhombus-shaped polycondensed aromatic hydrocarbon "rhombus-C54", C54H22, on MoS2 and graphite (0001) and on GeS (010) substrates. It is found that this compound forms well-ordered incommensurate superstructures of the closest packed flat-lying molecules in well-defined azimuthal orientations to the substrate. These films are thermally remarkably stable. By TDS, a monolayer binding energy on graphite of 2.3 eV was derived, whereas the molecules in the second layer were found to be less strongly bound (1.9 eV). This difference allows the preparation of monolayers by desorbing multilayers at the appropriate temperature. Apparently, this molecule is a promising candidate for further studies aiming at applications in organic electronics such as organic field effect transistors or light emitting displays.

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PubMed2004

Effect of surface-perturbed intermolecular interaction on adsorption of simple gases on a graphitized carbon surface.

In this paper, we investigate the effect of the solid surface on the fluid-fluid intermolecular potential energy. This modified fluid-fluid interaction energy due to the inducement of a solid surface is used in the grand canonical Monte Carlo (GCMC) simulation of various noble gases, nitrogen, and methane on graphitized thermal carbon black. This effect is such that the effective interaction potential energy between two particles close to surface is less than the potential energy if the solid substrate is not present. With this modification the GCMC simulation results agree extremely well with the experimental data over a wide range of pressures while the simulation results with the unmodified potential energy give rise to a shoulder near the neighborhood of monolayer coverage and the significant overprediction of the second and higher layer coverages. In particular the unmodified GCMC results exhibit very sharp change in those higher layers while the experimental data have a much gradual change in the uptake. We will illustrate this theory with adsorption data of argon, xenon, neon, nitrogen, and methane on graphitized thermal carbon black.

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PubMed2006

Flow-enhanced epitaxial ordering of brush-like macromolecules on graphite.

Long-range orientational order in monolayers of brush-like macromolecules was achieved during spreading of a polymer melt on the surface of highly oriented pyrolytic graphite. The combination of wetting-induced flow and epitaxial adsorption of poly(n-butylacrylate) side chains on graphite led to the formation of large domains of uniaxially oriented rodlike molecules. The domain size varied from ca. 1 to 10 microm which is noticeably larger than the submicrometer-sized mosaic domains typically observed upon adsorption from solution. The increase in the degree of order is attributed to the flow-enhanced diffusion of the macromolecules within spreading monolayers which facilitates the epitaxial alignment of the large macromolecules. The diffusion coefficient was shown to increase linearly with the spreading rate. Even though the ordering occurred during flow, no correlation was observed between the molecular orientation and the flow direction. Thus, the role of the flow was not to induce the molecular orientation but to facilitate the intrinsic ordering process. This finding can inspire and lead to new strategies for constructing large scale ordered structures on surfaces.

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PubMed2006

Deposition of magnetic colloidal particles on graphite and mica surfaces driven by solvent evaporation.

The deposition of colloidal magnetite particles onto graphite and mica surfaces induced by solvent evaporation is studied using atomic force microscopy. After evaporation under ambient conditions we observe polydisperse beadlike aggregates; the mean aggregate diameter is larger on graphite than on mica. After evaporation at elevated temperatures we observe a variety of effects, including enhanced particle aggregation and spinodal-like deposition patterns. To explain these trends, we propose mechanisms involving the wetting properties of the solvent. We have also made a brief study of the effects of applied magnetic fields on the formation of aggregates. A field applied parallel to the surface enhances aggregation and favors deposition patterns characteristic of hole-nucleation processes. A perpendicular field leads to a reduction in aggregate size and favors a homogeneous distribution of particles on the surface. These effects are explained in terms of the likely orientation of the dipolar particles on the surface.

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PubMed2007

Molecular dynamics simulation study on controlling the adsorption behavior of polyethylene by fine tuning the surface nanodecoration of graphite.

Molecular dynamics simulations are applied to study the adsorption of polyethylene with different chain lengths on patterned graphite surfaces that contain nanoscale protrusions. The influence of the nanostructure on the strong attractive interaction inherently in the hydrophobic polyethylene and hydrophobic graphite system is investigated by modifying the top surface area and the height and the shape of the protrusions. The results are analyzed in terms of the chain configuration, the adsorption energy, the global orientational order parameter, and the normalized surface-chain contacting pair number in the first adsorption layer. When the size of the protrusion increases, the adsorption energy, the order parameter, and the normalized surface-chain contacting pair number decrease at a fixed chain length. When the size of the protrusion is fixed, the average adsorption energy per monomer and the order parameter decrease with increasing chain length because of the stronger intramolecular interactions between the monomers. Changing the protrusion shape in a suitable way will effectively reduce the strong surface-chain interaction.

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PubMed2001

A study of the reaction of oxygen with graphite: model chemistry.

A considerable amount of research has been directed towards the mechanism of oxidation of graphite as a model reaction system and because of its industrial importance. A number of recent studies have been concerned with ab initio molecular orbital calculations on graphite including model chemistry and the reactions with molecular oxygen. This study is concerned with oxidation steps involving the attachment of molecular oxygen to the graphene, the formation of carbon monoxide and, in particular, the subsequent oxidation reactions.

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PubMed2004

Investigation of modified basal plane pyrolytic graphite electrodes: definitive evidence for the electrocatalytic properties of the ends of carbon nanotubes.

The basis of the electrocatalytic nature of multi-wall carbon nanotubes is suggested to reside in electron transfer from the ends of nanotubes, which structurally resemble the behaviour of edge plane (as opposed to basal plane) graphite, and is demonstrated via the comparison of the electrochemical oxidation of epinephrine and the electrochemical reduction of ferricyanide at nanotube-modified electrodes using different types of graphite electrodes and with C(60)-modified electrodes.

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PubMed2004

Electrocatalytic detection of thiols using an edge plane pyrolytic graphite electrode.

The first example of using an edge plane pyrolytic graphite electrode in electroanalysis is reported as the determination of homocysteine, N-acetylcysteine, cysteine and glutathione is studied. The response of the electrode in the direct oxidation of thiol moieties is explored and found to be electrocatalytic producing a reduction in the overpotential while having enhanced signal-to-noise characteristics compared to glassy carbon and basal plane pyrolytic graphite electrodes. The effectiveness of the methodology is examined in the determination of cysteine species in a growth tissue media that contains a high number of common biological interferences. The advantageous properties of this electrode for thiol determination lie in its excellent catalytic activity, sensitivity and simplicity.

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PubMed2005

Quantum studies of H atom trapping on a graphite surface.

The trapping and sticking of H and D atoms on the graphite (0001) surface is examined, over the energy range of 0.1-0.9 eV. For hydrogen to chemisorb onto graphite, the bonding carbon must pucker out of the surface plane by several tenths of an angstrom. A quantum approach in which both the hydrogen and the bonding carbon atoms can move is used to model the trapping, and a potential energy surface based on density functional theory calculations is employed. It is found, for energies not too far above the 0.2 eV barrier to chemisorption that a significant fraction of the incident H or D atoms can trap. The forces on the bonding carbon are large, and it can reconstruct within 50 fs or so. After about 100 fs, most of the trapped H atoms scatter back into the gas phase, but the 5%-10% that remain can have lifetimes on the order of a picosecond or more. Calculations of the resonance eigenstates and lifetimes confirm this. An additional lattice degree of freedom is included quantum mechanically and is shown to significantly increase the amount of H that remains trapped after 1 ps. Further increasing the incident energy destabilizes the trapped state, leading to less H remaining trapped at long times. We estimate that for a full dissipative bath, the sticking probabilities should be on the order of 0.1.

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PubMed2005

Novel crystalline carbon-cage structure synthesized from laser-driven shock wave loading of graphite.

We report a novel crystalline carbon-cage structure synthesized from laser-driven shock wave loading of a graphite-copper mixture to about 14+/-2 GPa and 1000 +/- 200 K. Quite unexpectedly, it can be structurally related to an extremely compressed three-dimensional C60 polymer with random displacement of C atoms around average positions equivalent to those of distorted C60 cages. Thus, the present carbon-cage structure represents a structural crossing point between graphite interlayer bridging and C60 polymerization as the two ways of forming diamond from two-dimensional and molecular carbon.

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