1,369 research outputs found
Evolution of unoccupied resonance during the synthesis of a silver dimer on Ag(111)
Silver dimers were fabricated on Ag(111) by single-atom manipulation using
the tip of a cryogenic scanning tunnelling microscope. An unoccupied electronic
resonance was observed to shift toward the Fermi level with decreasing
atom-atom distance as monitored by spatially resolved scanning tunnelling
spectroscopy. Density functional calculations were used to analyse the
experimental observations and revealed that the coupling between the adsorbed
atoms is predominantly direct rather than indirect via the Ag(111) substrate.Comment: 9 pages, 3 figure
The adsorption structure of furan on Pd(1 1 1)
The structure of molecular furan, C4H4O, on Pd(1 1 1) has been investigated by O K-edge near-edge X-ray absorption fine structure (NEXAFS) and C 1s scanned-energy mode photoelectron diffraction (PhD). NEXAFS shows the molecule to be adsorbed with the molecular plane close to parallel to the surface, a conclusion confirmed by the PhD analysis. Chemical-state specific C 1s PhD data were obtained for the two inequivalent C atoms in the furan, the α-C atoms adjacent to the O atom, and the ÎČ-C atoms bonded only to C atoms, but only the PhD modulations for the α-C emitters were of sufficiently large amplitude for detailed evaluation using multiple scattering calculations. This analysis shows the α-C atoms to be located approximately 0.6 Ă
off-atop surface Pd atoms with an associated CâPd bondlength of 2.13 ± 0.03 Ă
. Two alternative local geometries consistent with the data place the O atom in off-atop or near-hollow locations, and for each of these local structures there are two equally-possible registries relative to the fcc and hcp hollow sites. The results are in good agreement with earlier density functional theory calculations which indicate that the fcc and hcp registries are equally probable, but the PhD results fail to distinguish the two distinct local bonding geometries
A structural study of a C3H3 species coadsorbed with CO on Pd(1 1 1)
The combination of chemical-state-specific C 1s scanned-energy mode photoelectron diffraction (PhD) and O K-edge near-edge X-ray absorption fine structure (NEXAFS) has been used to determine the local adsorption geometry of the coadsorbed C3H3 and CO species formed on Pd(1 1 1) by dissociation of molecular furan. CO is found to adopt the same geometry as in the Pd(1 1 1)c(4 Ă 2)-CO phase, occupying the two inequivalent three-fold coordinated hollow sites with the CâO axis perpendicular to the surface. C3H3 is found to lie with its molecular plane almost parallel to the surface, most probably with the two âouterâ C atoms in equivalent off-atop sites, although the PhD analysis formally fails to distinguish between two distinct local adsorption sites
Agrin isoforms and their role in synaptogenesis
Agrin is thought to mediate the motor neuron-induced aggregation of synaptic proteins on the surface of muscle fibers at neuromuscular junctions. Recent experiments provide direct evidence in support of this hypothesis, reveal the nature of agrin immunoreactivity at sites other than neuromuscular junctions, and have resulted in findings that are consistent with the possibility that agrin plays a role in synaptogenesis throughout the nervous system
Adsorption structure of glycine on TiO2(1 1 0): a photoelectron diffraction determination
High-resolution core-level photoemission and scanned-energy mode photoelectron diffraction (PhD) of the O 1s and N 1s states have been used to investigate the interaction of glycine with the rutile TiO2(1 1 0) surface. Whilst there is clear evidence for the presence of the zwitterion View the MathML sourceCH2COOâ with multilayer deposition, at low coverage only the deprotonated glycinate species, NH2CH2COO is present. Multiple-scattering simulations of the O 1s PhD data show the glycinate is bonded to the surface through the two carboxylate O atoms which occupy near-atop sites above the five-fold-coordinated surface Ti atoms, with a TiâO bondlength of 2.12 ± 0.06 Ă
. Atomic hydrogen arising from the deprotonation is coadsorbed to form hydroxyl species at the bridging oxygen sites with an associated TiâO bondlength of 2.01 ± 0.03 Ă
. Absence of any significant PhD modulations of the N 1s emission is consistent with the amino N atom not being involved in the surface bonding, unlike the case of glycinate on Cu(1 1 0) and Cu(1 0 0)
Boltzmann equation and hydrodynamic fluctuations
We apply the method of invariant manifolds to derive equations of generalized
hydrodynamics from the linearized Boltzmann equation and determine exact
transport coefficients, obeying Green-Kubo formulas. Numerical calculations are
performed in the special case of Maxwell molecules. We investigate, through the
comparison with experimental data and former approaches, the spectrum of
density fluctuations and address the regime of finite Knudsen numbers and
finite frequencies hydrodynamics.Comment: This is a more detailed version of a related paper: I.V. Karlin, M.
Colangeli, M. Kroger, PRL 100 (2008) 214503, arXiv:0801.2932. It contains
comparison between predictions and experiment, in particular. 11 pages, 6
figures, 2 table
Photoelectron diffraction investigation of the structure of the clean TiO2(110)(1Ă1) surface
The surface relaxations of the rutile TiO2(110)(1Ă1) clean surface have been determined by O 1 s and Ti 2p3â2 scanned-energy mode photoelectron diffraction. The results are in excellent agreement with recent low-energy electron diffraction (LEED) and medium energy ion scattering (MEIS) results, but in conflict with the results of some earlier investigations including one by surface x-ray diffraction. In particular, the bridging O atoms at the surface are found to relax outward, rather than inward, relative to the underlying bulk. Combined with the recent LEED and MEIS results, a consistent picture of the structure of this surface is provided. While the results of the most recent theoretical total-energy calculations are qualitatively consistent with this experimental consensus, significant quantitative differences remain
Unoccupied states of individual silver clusters and chains on Ag(111)
Size-selected silver clusters on Ag(111) were fabricated with the tip of a
scanning tunneling microscope. Unoccupied electron resonances give rise to
image contrast and spectral features which shift toward the Fermi level with
increasing cluster size. Linear assemblies exhibit higher resonance energies
than equally sized compact assemblies. Density functional theory calculations
reproduce the observed energies and enable an assignment of the resonances to
hybridized atomic 5s and 5p orbitals with silver substrate states.Comment: 9 pages, 8 figure
Tuning the properties of complex transparent conducting oxides: role of crystal symmetry, chemical composition and carrier generation
The electronic properties of single- and multi-cation transparent conducting
oxides (TCOs) are investigated using first-principles density functional
approach. A detailed comparison of the electronic band structure of
stoichiometric and oxygen deficient InO, - and
-GaO, rock salt and wurtzite ZnO, and layered InGaZnO
reveals the role of the following factors which govern the transport and
optical properties of these TCO materials: (i) the crystal symmetry of the
oxides, including both the oxygen coordination and the long-range structural
anisotropy; (ii) the electronic configuration of the cation(s), specifically,
the type of orbital(s) -- , or -- which form the conduction band;
and (iii) the strength of the hybridization between the cation's states and the
p-states of the neighboring oxygen atoms. The results not only explain the
experimentally observed trends in the electrical conductivity in the
single-cation TCO, but also demonstrate that multicomponent oxides may offer a
way to overcome the electron localization bottleneck which limits the charge
transport in wide-bandgap main-group metal oxides. Further, the advantages of
aliovalent substitutional doping -- an alternative route to generate carriers
in a TCO host -- are outlined based on the electronic band structure
calculations of Sn, Ga, Ti and Zr-doped InGaZnO. We show that the
transition metal dopants offer a possibility to improve conductivity without
compromising the optical transmittance
Role of elastic scattering in electron dynamics at ordered alkali overlayers on Cu(111)
Scanning tunneling spectroscopy of p(2x2) Cs and Na ordered overlayers on
Cu(111) reveals similar line widths of quasi two-dimensional quantum well
states despite largely different binding energies. Detailed calculations show
that 50% of the line widths are due to electron-phonon scattering while
inelastic electron-electron scattering is negligible. A frequently ignored
mechanism for ordered structures, i.e., enhanced elastic scattering due to
Brillouin zone back folding, contributes the remaining width.Comment: 4 pages, 2 figures, 1 tabl
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