Structural determination of a molecular adsorbate by photoelectron diffraction: Ammonia on Ni{111}

Schindler, K.‐M.; Fritzsche, V.; Asensio, M. C.; Gardner, Peter; Ricken, D. E.; Robinson, A. W.; Bradshaw, Alexander M.; Woodruff, D.P.; Conesa, J.C.; González‐Elipe, Agustín R.

doi:10.1103/physrevb.46.4836

Cited by 75 publications

(30 citation statements)

References 31 publications

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“…This multiply-coordinated (two-fold) adsorption site is, of course, broadly consistent with the loss of H atoms from the NH 3 molecule which typically bonds atop surface atoms in a one-fold coordinated geometry, a situation found on Cu(111) [75], Ni(111) [76], and Ni(100) [77].…”

Section: Nitrogen-containing Speciesmentioning

confidence: 61%

The local structure of molecular reaction intermediates at surfaces

Woodruff

2008

Chem. Soc. Rev.

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A review is presented of the results of (experimental) quantitative structural studies of molecular reaction intermediates at surfaces; i.e. molecular species that do not exist naturally in the gas phase and, in most cases, are implicated in surface catalytic processes. A brief review of the main experimental methods that have contributed to this area is followed by a summary of the main results. Investigated species include:carboxylates, RCOO-(particularly formate, but also deprotonated amino acids); methoxy, CH 3 O-, carbonate, CO 3 ; ethylidyne, CH 3 C-; NH x and SO x species; cyanide, CN. As far as possible in the limited range of system studied, a few general trends are identified.2

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Section: Nitrogen-containing Speciesmentioning

confidence: 61%

The local structure of molecular reaction intermediates at surfaces

Woodruff

2008

Chem. Soc. Rev.

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“…Cluster calculations have been used in a number of experimental investigations, applying single and multiple scattering. [11][12][13][14][15][16] Fast calculations are possible based on certain approximations for spherical wave scattering in photoelectron diffraction, especially the separable-propagator method of Rehr and Albers, 17 the concentric-shell algorithm of Saldin et al 18 and the reduced angular momentum expansion of Fritzsche et al 19 Cluster simulations were successful in reproducing the formation of Kikuchi bands in substrate XPD measured with high resolution. 20,21 It was shown that these bands become more pronounced the larger the number of scatterers in a cluster is.…”

Section: Introductionmentioning

confidence: 97%

Simulation of high energy photoelectron diffraction using many-beam dynamical Kikuchi-band theory

2004

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We use the many-beam dynamical theory of electron diffraction for the calculation of x-ray photoelectron diffraction ͑XPD͒ patterns of the substrate emission. The reciprocity principle is used to apply a Bloch wave model for the diffraction of an incoming plane wave by a three-dimensional crystal. In this way, many-beam dynamical simulations of XPD in the context of Kikuchi-band theory can be carried out. This extends the results of the two-beam theory used so far and leads to quantitative descriptions of XPD patterns in the picture of photoelectrons reflected by lattice planes. The effects of forward scattering directions, substrate polarity, circular structures due to onedimensional diffraction, and emitter specific extinction of Kikuchi lines can be reproduced by Kikuchi-band theory. The results are compared with single scattering cluster calculations. In this way, the equivalence of the cluster approach and the Kikuchi-band picture can be demonstrated completely in both directions

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“…In contrast to earlier studies (e.g., Refs. 33 and 34), in which a modified χ 2 function was used, 35 we used the Pearson correlation coefficient r to compare each of the azimuthal distributions shown in Fig. 7 with the corresponding curves from the trans and cis calculations.…”

Section: Quantitative Analysismentioning

confidence: 99%

Sensitivity of photoelectron diffraction to conformational changes of adsorbed molecules: Tetra-tert-butyl-azobenzene/Au(111)

Schuler

Greif

Seitsonen

et al. 2017

Structural Dynamics

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Electron diffraction is a standard tool to investigate the atomic structure of surfaces, interfaces, and adsorbate systems. In particular, photoelectron diffraction is a promising candidate for real-time studies of structural dynamics combining the ultimate time resolution of optical pulses and the high scattering cross-sections for electrons. In view of future time-resolved experiments from molecular layers, we studied the sensitivity of photoelectron diffraction to conformational changes of only a small fraction of molecules in a monolayer adsorbed on a metallic substrate. 3,3′,5,5′-tetra-tert-butyl-azobenzene served as test case. This molecule can be switched between two isomers, trans and cis, by absorption of ultraviolet light. X-ray photoelectron diffraction patterns were recorded from tetra-tert-butyl-azobenzene/Au(111) in thermal equilibrium at room temperature and compared to patterns taken in the photostationary state obtained by exposing the surface to radiation from a high-intensity helium discharge lamp. Difference patterns were simulated by means of multiple-scattering calculations, which allowed us to determine the fraction of molecules that underwent isomerization.

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Structural determination of a molecular adsorbate by photoelectron diffraction: Ammonia on Ni{111}

Cited by 75 publications

References 31 publications

The local structure of molecular reaction intermediates at surfaces

The local structure of molecular reaction intermediates at surfaces

Simulation of high energy photoelectron diffraction using many-beam dynamical Kikuchi-band theory

Sensitivity of photoelectron diffraction to conformational changes of adsorbed molecules: Tetra-tert-butyl-azobenzene/Au(111)

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