The monolayer CO adsorbed on MgO(100) detected by polarization infrared spectroscopy

Heidberg, J.; Kandel, M.; Meine, D.; Wildt, U.

doi:10.1016/0039-6028(95)00223-5

Cited by 67 publications

(51 citation statements)

References 15 publications

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“…The main band at 2151 cm −1 was assigned to the dynamic dipole of perpendicular oriented CO molecules adsorbed on regular terrace sites, while the latter two bands were attributed to the in-phase and out-of-phase vibrational excitation of tilted CO, respectively. This assignment is supported by the fact that only the band at 2132 cm −1 is detected with s-polarized light [16] and is in line with previous interpretations of helium atom scattering (HAS) and LEED experiments, where a c(4 × 2) overlayer was observed [17,18]. The characteristic superstructure as well as the two bands for the in-phase and out-of-phase vibrational excitation disappear at temperatures above 40 K giving evidence for dynamical reordering of the CO layer as well as partial desorption of CO molecules.…”

Section: Methodssupporting

confidence: 56%

“…In the case of a vacuum-cleaved single crystal (Fig. 1a), three bands at 2151, 2137 and 2132 cm −1 are observed with p-polarized light after adsorption of CO below 40 K [16]. The main band at 2151 cm −1 was assigned to the dynamic dipole of perpendicular oriented CO molecules adsorbed on regular terrace sites, while the latter two bands were attributed to the in-phase and out-of-phase vibrational excitation of tilted CO, respectively.…”

Section: Methodsmentioning

confidence: 99%

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CO adsorption on the surface of MgO(001) thin films

Sterrer¹,

Risse²,

Freund³

2006

Applied Catalysis A: General

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We report infrared reflection-absorption and thermal desorption spectra of CO adsorbed at low temperature (30 K) on the surface of MgO(001) thin films. The high similarity of the observed IR bands as compared to data reported for MgO(100) single crystals and sintered MgO particles gives evidence for the identical surface morphology of the different substrates. CO adsorption series taken at constant temperature/ variable pressure, variable temperature/constant pressure, as well as isotope mixing experiments reveal almost no diffusion of CO on MgO(001) at low temperature, but high adsorbate mobility at slightly elevated temperature.

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Section: Methodssupporting

confidence: 56%

Section: Methodsmentioning

confidence: 99%

CO adsorption on the surface of MgO(001) thin films

Sterrer¹,

Risse²,

Freund³

2006

Applied Catalysis A: General

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“…The adsorption of carbon monoxide on the MgO(001) surface has been extensively studied both experimentally [32][33][34] and theoretically [27][28][29][30] in the last 20 years. At low coverage CO adsorbs in a C-down configuration on top of Mg 2þ 5c surface sites.…”

Section: Adsorption Of Carbon Monoxide On Magnesium Oxidementioning

confidence: 99%

“…In addition, we studied the CO monolayer with c(42) symmetry. [34] We with n being the number of acetylene and carbon monoxide molecules per unit cell, respectively.…”

Section: Periodic Calculations Of Nacl and Mgomentioning

confidence: 99%

System‐Dependent Dispersion Coefficients for the DFT‐D3 Treatment of Adsorption Processes on Ionic Surfaces

et al. 2011

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Dispersion-corrected density functional theory calculations (DFT-D3) were performed for the adsorption of CO on MgO and C(2) H(2) on NaCl surfaces. An extension of our non-empirical scheme for the computation of atom-in-molecules dispersion coefficients is proposed. It is based on electrostatically embedded M(4)X(4) (M=Na, Mg) clusters that are used in TDDFT calculations of dynamic dipole polarizabilities. We find that the C(MM)(6) dispersion coefficients for bulk NaCl and MgO are reduced by factors of about 100 and 35 for Na and Mg, respectively, compared to the values of the free atoms. These are used in periodic DFT calculations with the revPBE semi-local density functional. As demonstrated by calculations of adsorption potential energy curves, the new C(6) coefficients lead to much more accurate energies (E(ads)) and molecule-surface distances than with previous DFT-D schemes. For NaCl/C(2) H(2) we obtained at the revPBE-D3(BJ) level a value of E(ads) =-7.4 kcal mol(-1) in good agreement with experimental data (-5.7 to -7.1 kcal mol(-1)). Dispersion-uncorrected DFT yields an unbound surface state. For the MgO/CO system, the computed revPBE-D3(BJ) value of E(ads) =-4.1 kcal mol(-1) is also in reasonable agreement with experimental results (-3.0 kcal mol(-1)) when thermal corrections are taken into account. Our new dispersion correction also improves computed lattice constants of the bulk systems significantly compared to plain DFT or previous DFT-D results. The extended DFT-D3 scheme also provides accurate non-covalent interactions for ionic systems without empirical adjustments and is suggested as a general tool in surface science.

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“…MgO(100)/Ag(100) systems have been prepared by evaporating metallic Mg from an alumina crucible in an oxygen background of 5 × 10 −7 Torr at 350 K followed by annealing to 500 K [82][83][84][85][86][87][88][89][90][91][92][93].…”

Section: Magnesium Oxide Thin Filmsmentioning

confidence: 99%

Ultrathin, ordered oxide films on metal surfaces

Chen

Goodman

2008

J. Phys.: Condens. Matter

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Metal oxides and oxide thin films are extensively used as active catalysts and catalytic supports, as well as in many other important technical applications. Unlike TiO 2 , which is a semiconductor and can be investigated using a variety of surface science techniques, most metal oxides are insulators, which seriously restricts their use as model surfaces with modern surface science techniques. This difficulty can be circumvented by synthesizing ultrathin oxide films a few nanometers in thickness with well-defined structures, that mimic the corresponding bulk oxides yet are thin enough to be sufficiently conducting. In this review, preparations, structures, electronic and chemical properties of four representative oxides, alumina, magnesium oxide, silica, and titania, are addressed. Of these MgO is found to grow in a layer-by-layer fashion, allowing preparation of crystalline thin film structures with varying thicknesses. Crystalline TiO 2 and Ti 2 O 3 can also be synthesized, whereas SiO 2 and Al 2 O 3 , although amenable to synthesis as well-defined monolayer structures, have only been grown to date as amorphous multilayers.

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The monolayer CO adsorbed on MgO(100) detected by polarization infrared spectroscopy

Cited by 67 publications

References 15 publications

CO adsorption on the surface of MgO(001) thin films

CO adsorption on the surface of MgO(001) thin films

System‐Dependent Dispersion Coefficients for the DFT‐D3 Treatment of Adsorption Processes on Ionic Surfaces

Ultrathin, ordered oxide films on metal surfaces

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