Publications (60) View all
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Article: Hydrogen-induced disintegration of fullerenes and nanotubes: An ab initio study
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ABSTRACT: We use ab initio density functional calculations to study hydrogen-induced disintegration of single- and multi-wall carbon fullerenes and nanotubes. Our results indicate that hydrogen atoms preferentially chemisorb along lines in sp2 bonded carbon nanostructures, locally weakening the carbon bonds and releasing stress. For particular structural arrangements, hydrogen helps to relieve the accumulated stress by inducing step-wise local cleavage leading to disintegration of the outermost wall.09/2009; -
Article: Revealing Sub-Surface Vibrational Modes by Atom-Resolved Damping Force Spectroscopy
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ABSTRACT: We propose to use the damping signal of an oscillating cantilever in dynamic atomic force microscopy as a noninvasive tool to study the vibrational structure of the substrate. We present atomically resolved maps of damping in carbon nanotube peapods, capable of identifying the location and packing of enclosed Dy@C82 molecules as well as local excitations of vibrational modes inside nanotubes of different diameter. We elucidate the physical origin of damping in a microscopic model and provide quantitative interpretation of the observations by calculating the vibrational spectrum and damping of Dy@C82 inside nanotubes with different diameters using ab initio total energy and molecular dynamics calculations. Comment: 4 pages, 3 figures, to be published in Phys. Rev. Lett.04/2009; -
Article: Diameter-dependent conductance oscillations in carbon nanotubes upon torsion
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ABSTRACT: We combine electromechanical measurements with {\em ab initio} density functional calculations to settle the controversy about the origin of torsion-induced conductance oscillations in multi-wall carbon nanotubes. According to our observations, the oscillation period is inversely proportional to the squared diameter of the nanotube, as expected for a single-wall nanotube of the same diameter. This is supported by our theoretical finding that differential torsion effectively decouples the walls of a multi-wall nanotube near the Fermi level and moves the Fermi momentum across quantization lines. We exclude the alternative explanation linked to registry changes between the walls, since it would cause a different diameter dependence of the oscillation period.05/2008; -
Article: Hydrogenation of single-wall carbon nanotubes using polyamine reagents: combined experimental and theoretical study.
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ABSTRACT: We combine experimental observations with ab initio calculations to study the reversible hydrogenation of single-wall carbon nanotubes using high boiling polyamines as hydrogenation reagents. Our calculations characterize the nature of the adsorption bond and identify preferential adsorption geometries at different coverages. We find the barrier for sigmatropic rearrangement of chemisorbed hydrogen atoms to be approximately 1 eV, thus facilitating surface diffusion and formation of energetically favored, axially aligned adsorbate chains. Chemisorbed hydrogen modifies the structure and stability of nanotubes significantly and increases the inter-tube distance, thus explaining the improved dispersability in solvents like methanol, ethanol, chloroform, and benzene.Journal of the American Chemical Society 03/2008; 130(7):2296-303. · 9.91 Impact Factor -
Article: Unique Structural and Transport Properties of Molybdenum Chalcohalide nanowires
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ABSTRACT: We combine ab initio density functional and quantum transport calculations based on the nonequilibrium Green's function formalism to compare structural, electronic, and transport properties of Mo6S6-xIx nanowires with carbon nanotubes. We find systems with x=2 to be particularly stable and rigid, with their electronic structure and conductance close to that of metallic (13,13) single-wall carbon nanotubes. Mo6S6-xIx nanowires are conductive irrespective of their structure, more easily separable than carbon nanotubes, and capable of forming ideal contacts to Au leads through thio groups.Physical Review Letters 08/2007; 99:085503. · 7.37 Impact Factor
