Geometric structure and chemical bonding of acetylene adsorbed on Cu(110)

Öström, Henrik; Nordlund, Dennis; Ogasawara, Hirohito; Weiß, K.; Triguero, L.; Pettersson, Lars G. M.; Nilsson, Anders

doi:10.1016/j.susc.2004.07.012

Cited by 25 publications

(14 citation statements)

References 48 publications

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“…These states are similar to the states formed upon adsorption of, for instance, ethylene and acetylene. 50,51 The 4σ state shows up at 9.8 eV with equal contributions both in-and out-of the surface plane, as would be expected for a state with mainly σ character for the tilted molecule. From 5 eV up towards the Fermi level there is intensity in the outof-plane spectra on both the C K and O K edges.…”

Section: Resultsmentioning

confidence: 53%

X-ray emission spectroscopy and density functional study of CO/Fe(100)

Gladh

Öberg

et al. 2012

The Journal of Chemical Physics

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We report x-ray emission and absorption spectroscopy studies of the electronic structure of the predissociative α(3) phase of CO bound at hollow sites of Fe(100) as well as of the on-top bound species in the high-coverage α(1) phase. The analysis is supported by density functional calculations of structures and spectra. The bonding of "lying down" CO in the hollow site is well described in terms of π to π∗ charge transfer made possible through bonding interaction also at the oxygen in the minority spin-channel. The on-top CO in the mixed, high-coverage α(1) phase is found to be tilted due to adsorbate-adsorbate interaction, but still with bonding mainly characteristic of "vertical" on-top adsorbed CO similar to other transition-metal surfaces.

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Section: Resultsmentioning

confidence: 53%

X-ray emission spectroscopy and density functional study of CO/Fe(100)

Gladh

Öberg

et al. 2012

The Journal of Chemical Physics

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“…2; alternative structures resulted in less satisfactory agreement. To get good quantitative agreement, which can be expected based on previous work [3,28], several calculations were performed where the molecule-metal (C-Pt) distance and the distance between the carbon and hydrogen atom pointing towards the surface (C-H d ) were changed independently in a twodimensional space. Relaxation of the rest of the hydrogen atoms was performed for a few cases and leads to a slight flattening of the molecule, as can be expected when weakening a C-H bond.…”

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confidence: 74%

“…Figure 3 shows the charge density difference between the adsorbate system and the separated molecule and cluster. This is an established type of analysis, which can be used [3,28,31] to deduce electron rearrangements upon interaction with the surface. The charge density difference is plotted in Fig.…”

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confidence: 99%

Physisorption-Induced C-H Bond Elongation in Methane

et al. 2006

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Physisorption of methane to a Pt surface was studied by x-ray absorption spectroscopy in combination with density functional theory spectrum calculations. The experiment shows new electronic states appearing upon physisorption. We find that these states are due to orbital mixing causing charge polarization as a means to minimize Pauli repulsion. The results can be explained by elongation of 1 C-H bond by 0.09 A in the physisorbed state even though no covalent chemical bond is formed.

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“…This linear increase in adsorption energy with the chain length has been interpreted in terms of bonding configurations in which the alkane chains lie parallel to the metal surface [2,[20][21][22][23]. For unsaturated hydrocarbons such as ethylene and acetylene, their adsorption on metal surfaces in general can be described within the Dewar-Chatt-Duncanson chemisorption model, in which the bonding is formed via a π-donation from the adsorbate into empty metal-states coupled with back-donation from the metal into the empty orbital of the hydrocarbon [24][25][26][27][28]. This bonding configuration entails a rehybridization of the carbon atoms, which results in a C-C bond elongation and an upward "bending" of the hydrogen atoms from the surface [24][25][26][27][28].…”

Section: Introductionmentioning

confidence: 99%

Adsorption of small hydrocarbons on rutile TiO2(110)

et al. 2016

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Temperature programmed desorption and molecular beam scattering were used to study the adsorption and desorption of small hydrocarbons (n-alkanes, 1-alkenes and 1-alkynes of C 1-C 4) on rutile TiO 2 (110). We show that the sticking coefficients for all the hydrocarbons are close to unity (> 0.95) at an adsorption temperature of 60 K. The desorption energies for hydrocarbons of the same chain length increase from nalkanes to 1-alkenes and to 1-alkynes. This trend is likely a consequence of additional dative bonding of the alkene and alkyne π system to the coordinatively unsaturated Ti 5c sites. Similar to previous studies on the adsorption of n-alkanes on metal and metal oxide surfaces, we find the desorption energies within each group (n-alkanes vs. 1-alkenes vs. 1-alkynes) from Ti 5c sites increase linearly with the chain length. The absolute saturation coverages of each hydrocarbon on Ti 5c sites were also determined. The saturation coverage of CH 4 , is found to be ~ 2/3 monolayer (ML). The saturation coverages of C 2-C 4 hydrocarbons are found nearly independent of the chain length with values of ~1/2 ML for n-alkanes and 1-alkenes and 2/3 ML for 1-alkynes. This result is surprising considering their similar sizes.

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Geometric structure and chemical bonding of acetylene adsorbed on Cu(110)

Cited by 25 publications

References 48 publications

X-ray emission spectroscopy and density functional study of CO/Fe(100)

X-ray emission spectroscopy and density functional study of CO/Fe(100)

Physisorption-Induced C-H Bond Elongation in Methane

Adsorption of small hydrocarbons on rutile TiO2(110)

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