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  1. Low-energy hydrogen uptake by small-cage C n and C n-1B fullerenes

    We present a theoretical study of the hydrogen uptake capability of carbon fullerene cages Cn and their boron-doped heterofullerene equivalents C n-1B, with n = 20, 40, and 60, irradiated by hydrogen atoms in an impact energy range of 0.1–100 eV. In order to predict exohedral and endohedral hydrogen captures as well as the scattering probability of hydrogen for various cage types and sizes, we perform quantum-classical molecular dynamics (QCMD) calculations using the self-consistent-charge density-functional tight-binding (SCC-DFTB) method. Maximum endohedral hydrogen capture probabilities of 20% for n = 60 and 14% for n = 40 are found at impact energiesmore » close to 15 eV for both C n and C n-1B systems. For n = 20, however, endohedral capture is observed at a maximum of 2%, while the exohedral capture reaches a maximum of 5% both at 15 eV. Similar results for the hydrogen capture are obtained by classical molecular dynamics based on the ReaxFF potential. Lastly, the stopping cross section per carbon atom from the QCMD simulations for all cage sizes displays a linear dependence on the projectile velocity with a threshold at 0.8 eV, and extrapolates well to the available theoretical data.« less
  2. Simulations of the synthesis of boron-nitride nanostructures in a hot, high pressure gas volume

    Quantum-classical molecular dynamics reveals optimal molecular precursors and temperatures for synthesis of boron-nitride nanostructures.
    Cited by 1
  3. Damage at a tungsten surface induced by impacts of self-atoms

  4. System and method for trapping and measuring a charged particle in a liquid

    A system and method for trapping a charged particle is disclosed. A time-varying periodic multipole electric potential is generated in a trapping volume. A charged particle under the influence of the multipole electric field is confined to the trapping volume. A three electrode configuration giving rise to a 3D Paul trap and a four planar electrode configuration giving rise to a 2D Paul trap are disclosed.
  5. Migration of a carbon adatom on a charged single-walled carbon nanotube

    Here we find that negative charges on an armchair single-walled carbon nanotube (SWCNT) can significantly enhance the migration of a carbon adatom on the external surfaces of SWCNTs, along the direction of the tube axis. Nanotube charging results in stronger binding of adatoms to SWCNTs and consequent longer lifetimes of adatoms before desorption, which in turn increases their migration distance several orders of magnitude. These results support the hypothesis of diffusion enhanced SWCNT growth in the volume of arc plasma. This process could enhance effective carbon flux to the metal catalyst.
  6. System and method for trapping and measuring a charged particle in a liquid

    A system and method for trapping a charged particle is disclosed. A time-varying periodic multipole electric potential is generated in a trapping volume. A charged particle under the influence of the multipole electric field is confined to the trapping volume. A three electrode configuration giving rise to a 3D Paul trap and a four planar electrode configuration giving rise to a 2D Paul trap are disclosed.
  7. Nanoscopic electrode molecular probes

    The present invention relates to a method and apparatus for enhancing the electron transport property measurements of a molecule when the molecule is placed between chemically functionalized carbon-based nanoscopic electrodes to which a suitable voltage bias is applied. The invention includes selecting a dopant atom for the nanoscopic electrodes, the dopant atoms being chemically similar to atoms present in the molecule, and functionalizing the outer surface and terminations of the electrodes with the dopant atoms.
  8. Isotopic effects in the energy spectrum of molecules sputtered from carbon

    We investigate the translational and rovibrational energy spectra of sputtered molecules resulting from bombardment of hydrogen-supersaturated carbon by hydrogen isotopes H, D, and T at energies of 1-20 eV using classical molecular dynamics simulations. The chemical erosion yields and mass spectra of sputtered molecules are found to be quite sensitive to the isotope mass of the impinging projectiles. However, the mean translational and rovibrational energies of the sputtered molecules are found to be nearly mass independent especially near the sputtering thresholds.
  9. Control of Screening of a Charged Particle in Electrolytic Aqueous Paul Trap

    Individual charged particles could be trapped and confined in the combined radio-frequency and DC quadrupole electric field of an aqueous Paul trap. Viscosity of water improves confinement and extends the range of the trap parameters which characterize the stability of the trap. Electrolyte, if present in aqueous solution, may screen the charged particle and thus partially or fully suppress electrophoretic interaction with the applied filed, possibly reducing it to a generally much weaker dielectrophoretic interaction with an induced dipole. Applying molecular dynamics simulation we show that the quadrupole field has a different affects at the electrolyte ions and at muchmore » heavier charged particle, effectively eliminating the screening effect and reinstating the electrophoretic confinement.« less
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"Krstic, Predrag"

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