2,714 research outputs found
Topological analysis of polymeric melts: Chain length effects and fast-converging estimators for entanglement length
Primitive path analyses of entanglements are performed over a wide range of
chain lengths for both bead spring and atomistic polyethylene polymer melts.
Estimators for the entanglement length N_e which operate on results for a
single chain length N are shown to produce systematic O(1/N) errors. The
mathematical roots of these errors are identified as (a) treating chain ends as
entanglements and (b) neglecting non-Gaussian corrections to chain and
primitive path dimensions. The prefactors for the O(1/N) errors may be large;
in general their magnitude depends both on the polymer model and the method
used to obtain primitive paths. We propose, derive and test new estimators
which eliminate these systematic errors using information obtainable from the
variation of entanglement characteristics with chain length. The new estimators
produce accurate results for N_e from marginally entangled systems. Formulas
based on direct enumeration of entanglements appear to converge faster and are
simpler to apply.Comment: Major revisions. Developed near-ideal estimators which operate on
multiple chain lengths. Now test these on two very different model polymers
Understanding and engineering phonon-mediated tunneling into graphene on metal surfaces
Metal-intercalated graphene on Ir(111) exhibits phonon signatures in
inelastic elec- tron tunneling spectroscopy with strengths that depend on the
intercalant. Extraor- dinarily strong graphene phonon signals are observed for
Cs intercalation. Li interca- lation likewise induces clearly discriminable
phonon signatures, albeit less pronounced than observed for Cs. The signal can
be finely tuned by the alkali metal coverage and gradually disappears upon
increasing the junction conductance from tunneling to con- tact ranges. In
contrast to Cs and Li, for Ni-intercalated graphene the phonon signals stay
below the detection limit in all transport ranges. Going beyond the
conventional two-terminal approach, transport calculations provide a
comprehensive understanding of the subtle interplay between the
graphene{electrode coupling and the observation of graphene phonon
spectroscopic signatures
Quantized Conductance of a Single Magnetic Atom
A single Co atom adsorbed on Cu(111) or on ferromagnetic Co islands is
contacted with non-magnetic W or ferromagnetic Ni tips in a scanning tunneling
microscope. When the Co atom bridges two non-magnetic electrodes conductances
of 2e^2/h are found. With two ferromagnetic electrodes a conductance of e^2/h
is observed which may indicate fully spin-polarized transport.Comment: 3 pages, 2 figure
Theoretical analysis of STM-derived lifetimes of excitations in the Shockley surface state band of Ag(111)
We present a quantitative many-body analysis using the GW approximation of
the decay rate due to electron-electron scattering of excitations in
the Shockley surface state band of Ag(111), as measured using the scanning
tunnelling microscope (STM). The calculations include the perturbing influence
of the STM, which causes a Stark-shift of the surface state energy and
concomitant increase in . We find varies more rapidly with
than recently found for image potential states, where the STM has been shown to
significantly affect measured lifetimes. For the Shockley states, the
Stark-shifts that occur under normal tunnelling conditions are relatively small
and previous STM-derived lifetimes need not be corrected.Comment: 4 pages, 3 figure
Monte Carlo Hamiltonian of lattice gauge theory
We discuss how the concept of the Monte Carlo Hamiltonian can be applied to
lattice gauge theories.Comment: "Non-Perturbative Quantum Field Theory: Lattice and Beyond",
Guangzhou, China 200
Adsorption and desorption of hydrogen at nonpolar GaN(1-100) surfaces: Kinetics and impact on surface vibrational and electronic properties
The adsorption of hydrogen at nonpolar GaN(1-100) surfaces and its impact on
the electronic and vibrational properties is investigated using surface
electron spectroscopy in combination with density functional theory (DFT)
calculations. For the surface mediated dissociation of H2 and the subsequent
adsorption of H, an energy barrier of 0.55 eV has to be overcome. The
calculated kinetic surface phase diagram indicates that the reaction is
kinetically hindered at low pressures and low temperatures. At higher
temperatures ab-initio thermodynamics show, that the H-free surface is
energetically favored. To validate these theoretical predictions experiments at
room temperature and under ultrahigh vacuum conditions were performed. They
reveal that molecular hydrogen does not dissociatively adsorb at the GaN(1-100)
surface. Only activated atomic hydrogen atoms attach to the surface. At
temperatures above 820 K, the attached hydrogen gets desorbed. The adsorbed
hydrogen atoms saturate the dangling bonds of the gallium and nitrogen surface
atoms and result in an inversion of the Ga-N surface dimer buckling. The
signatures of the Ga-H and N-H vibrational modes on the H-covered surface have
experimentally been identified and are in good agreement with the DFT
calculations of the surface phonon modes. Both theory and experiment show that
H adsorption results in a removal of occupied and unoccupied intragap electron
states of the clean GaN(1-100) surface and a reduction of the surface upward
band bending by 0.4 eV. The latter mechanism largely reduces surface electron
depletion
- …