Oxygen<i>K</i>-edge x-ray-absorption fine-structure study of surface methoxy species on Cu(111) and Ni(111)

Amemiya, Kenta; Kitajima, Yoshinori; Yonamoto, Yoshiki; Terada, Shin; Tsukabayashi, H.; Yokoyama, Toshihiko; Ohta, Toshiaki

doi:10.1103/physrevb.59.2307

Cited by 33 publications

(43 citation statements)

References 43 publications

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“…Moreover, the theoretical studies 4,9,10 overestimated the oxygen-surface distance (0.147 and 0.145 nm respectively), which was significantly longer than the value (0.131±0.006 nm) obtained by Johnston et al 6 and other experimental studies. 7,8 In comparison, the values obtained in this paper (0.1270-0.1300 nm) are in good agreement with the experimental results. In one word, the predicted results obtained in this paper are reasonable and reliable.…”

Section: Methoxy Adsorption On Cu(111) Surfacesupporting

confidence: 92%

“…4,[6][7][8][9][10] To ensure that the configuration considered was the most stable, the adsorption of species on the top, bridge and hcp sites was also investigated with the results obtained in this work shown in Table 2. All the parameters took the same units of those in Table 1.…”

Section: Methoxy Adsorption On Cu(111) Surfacementioning

confidence: 99%

“…Surface EXAFS, NEXAFS 7 and energy scanned photoelectron diffraction (PED) 8 have been used to determine the structure of the methoxy moiety on Cu(111) surface. In the SEXAFS and NEXAFS studies it was found that the methoxy species occupied a threefold hollow site and the C-O bond was nearly perpendicular to the surface.…”

Section: Introductionmentioning

confidence: 99%

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Adsorption of Methanol and Methoxy on Cu(111) Surface: A First‐principles Periodic Density Functional Theory Study

et al. 2006

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Adsorption of methanol and methoxy at four selected sites (top, bridge, hcp, fcc) on Cu(111) surface has been investigated by density functional theory method at the generalized gradient approximation (GGA) level. The calculation on adsorption energies, geometry and electronic structures, Mulliken charges, and vibrational frequencies of CH 3 OH and CH 3 O on clean Cu(111) surface was performed with full-geometry optimization, and compared with the experimental data. The obtained results are in agreement with available experimental data. The most favorite adsorption site for methanol on Cu(111) surface is the top site, where C-O axis is tilted to the surface. Moreover, the preferred adsorption site for methoxy on Cu(111) surface is the fcc site, and it adsorbs in an upright geometry with pseudo-C 3v local symmetry. Possible decomposition pathways also have been investigated by transition-state searching methods. Methoxy radical, CH 3 O, was found to be the decomposition intermediate. Methanol can be adsorbed on the surface with its oxygen atom directly on a Cu atom, and weakly chemisorbed on Cu(111) surface. In contrast to methanol, methoxy is strongly chemisorbed to the surface.

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Section: Methoxy Adsorption On Cu(111) Surfacesupporting

confidence: 92%

Section: Methoxy Adsorption On Cu(111) Surfacementioning

confidence: 99%

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Adsorption of Methanol and Methoxy on Cu(111) Surface: A First‐principles Periodic Density Functional Theory Study

et al. 2006

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“…7a) and one vacancy in this orbital (b). It has been found for the surface methoxy species on copper that this orbital (being the HOMO of a fully anionic methoxy group) plays an important role for the charge transfer [23]. We thus expect a shift of the donor core levels to higher binding energies when the donor orbitals loose electron charge or when the donor is fully ionized as sketched in the figure.…”

Section: Discussionmentioning

confidence: 89%

Charge transfer in the novel donor–acceptor complexes tetra- and hexamethoxypyrene with tetracyanoquinodimethane studied by HAXPES

Medjanik

Gloskovskii

Kutnyakhov

et al. 2012

Journal of Electron Spectroscopy and Related Phenomena

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This article appeared in a journal published by Elsevier. The attached copy is furnished to the author for internal non-commercial research and education use, including for instruction at the authors institution and sharing with colleagues.Other uses, including reproduction and distribution, or selling or licensing copies, or posting to personal, institutional or third party websites are prohibited. The effect of charge transfer (CT) in complexes of the donors tetra-and hexamethoxyprene (TMP and HMP) with the classical acceptor tetracyanoquinodimethane (TCNQ) was studied using hard X-ray photoemission (HAXPES). Microcrystals of the complex were grown via vapour diffusion from donor-acceptor mixtures. The bulk sensitivity of HAXPES at a photon energy of 6 keV completely eliminates the problem of surface contamination for such delicate organic materials grown from solution. The donor molecules were produced using a novel synthesis route functionalizing polycyclic aromatic hydrocarbons at their periphery. For comparison, spectra were also taken from thin-film samples of the same compounds produced via co-deposition in UHV. Upon complex formation, the oxygen 1s core-level spectra (being a fingerprint of the methoxy-group of the donors) change from the single-line spectrum of pure HMP (TMP) to a spectrum with two distinct lines shifted by 1.4 (0.9) eV and 2.6 (2.3) eV with respect to the position of the oxygen 1s line of the pure donors. The nitrogen 1s spectra (being a fingerprint of the cyano-group in the acceptor) show two peaks as well with a corresponding shift of 0.9 eV and 2.0 eV in comparison with the leading line of pure TCNQ in opposite direction to the oxygen 1s spectra. These values are substantially larger than shifts in near edge X-ray absorption fine structure (NEXAFS) and ultraviolet photoelectron spectroscopy (UPS) spectra of the same complexes. The changes in the spectra are discussed in terms of the CT in the complexes. Residues of pure donor and acceptor materials in the microcrystal fractions of the complexes are evident from the presence of non-shifted lines. Peak-area analysis reveals that charge is transferred to a fraction of 60% of the molecules in the complexes.

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“…For this we chose to simulate any absorption feature below the ionisation potential (IP) with pseudo-Voigt functions [18,19], while the absorption edge jumps/IPs were modelled using error functions [15]. This represented a pragmatic and heuristic choice based on our finding that this combination fitted most reference spectra well.…”

Section: The Peak Fitting Algorithmmentioning

confidence: 99%

Automated analysis of XANES: A feasibility study of Au reference compounds

Chang

Molleta

Booth

et al. 2016

J. Phys.: Conf. Ser.

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Pd nanoparticles formation inside porous polymeric scaffolds followed by in situ XANES/SAXS A Longo, C Lamberti, G Agostini et al. Abstract With the advent of high-throughput and imaging core level spectroscopies (including X-ray absorption spectroscopy, XAS, as well as electron energy loss spectroscopy, EELS), automated data processing, visualisation and analytics will become a necessity. As a first step towards these objectives we examined the possibilities and limitations of a simple automated XANES peak fitting procedure written in MATLAB, for the parametrisation of XANES features, including ionisation potentials as well as the energies and intensities of electronic transitions. Using a series of Au L 3 -edge XANES reference spectra we show that most of the relevant information can be captured through a small number of rules applied to constrain the fits. Uncertainty in this strategy arises mostly when the ionisation potential (IP) overlaps with weak electronic transitions or features in the continuum beyond the IP, which can result in ambiguity through multiple equally good fits.

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OxygenK-edge x-ray-absorption fine-structure study of surface methoxy species on Cu(111) and Ni(111)

Cited by 33 publications

References 43 publications

Adsorption of Methanol and Methoxy on Cu(111) Surface: A First‐principles Periodic Density Functional Theory Study

Adsorption of Methanol and Methoxy on Cu(111) Surface: A First‐principles Periodic Density Functional Theory Study

Charge transfer in the novel donor–acceptor complexes tetra- and hexamethoxypyrene with tetracyanoquinodimethane studied by HAXPES

Automated analysis of XANES: A feasibility study of Au reference compounds

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