Surface lattice dynamics of rutile<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">TiO</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow><mml:mn /><mml:mo>(</mml:mo><mml:mn>110</mml:mn><mml:mo>)</mml:mo><mml:mn /></mml:math>using helium atom surface scattering

Akhadov, E. A.; Safron, S. A.; Skofronick, J. G.; Winkle, David H. Van; Flaherty, F. A.; Fatema, Rifat

doi:10.1103/physrevb.68.035409

Cited by 7 publications

(2 citation statements)

References 36 publications

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“…Using the experimental lattice constants, 42 we obtain surfaces with sizes of 8.9 Â 6.5 and 5.92 Â 9.19 A ˚for (110) and (100), corresponding to 3 Â 1 and 2 Â 2 geometries with three and four bridging atoms respectively. The positions of the atoms in the bottom layer are fixed in order to mimic a rigid substrate crystal.…”

Section: Methodsmentioning

confidence: 99%

Adsorption of small organic molecules on anatase and rutile surfaces: a theoretical study

Köppen

Langel

2008

Phys. Chem. Chem. Phys.

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The adsorption of several small organic molecules on rutile (110) and (100) as well as on anatase (101) surfaces was investigated by Car-Parrinello molecular dynamics in aqueous solution and a new approach to the calculation of adsorption energies is proposed, taking into account the potential energy fluctuation of larger systems. Acetylene and ethylene insert into twin oxygen vacancies in the surface and form polarized covalent Ti-C bonds. In one case spontaneous coupling of two acetylene molecules to a C(4)H(3) molecule with a structure similar to trans-butadiene was observed. Neutral catechol and the singly charged anion were not reactive on any titanium dioxide surface, but the twofold-charged anion attained stable mono- and bidentated geometries on anatase. Methanol, ethanol, formaldehyde and acetaldehyde adsorbed with their functional groups. Very stable geometries provide a Ti-O bond and have adsorption energies of 60-200 kJ/mol. The adsorbates compete with water molecules for similar adsorption sites in point defects as well as on perfect surfaces.

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Section: Methodsmentioning

confidence: 99%

Adsorption of small organic molecules on anatase and rutile surfaces: a theoretical study

Köppen

Langel

2008

Phys. Chem. Chem. Phys.

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“…7,8,15 Briefly, the instrument consists of three main sections: ͑i͒ a beam source chamber, ͑ii͒ a scattering chamber, and ͑iii͒ time-of-flight ͑TOF͒ and detector chambers. A nearly monoenergetic ͑⌬E / E Ϸ 2%͒ helium atom beam is produced by expanding the helium gas at ϳ25-30 bar pressure from a nominal 30 m nozzle and then passing it through a 1 mm skimmer.…”

Section: Helium Atom Scattering Apparatusmentioning

confidence: 99%

Surface lattice dynamics of KCl(001): A high-resolution helium atom scattering study

et al. 2008

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High-resolution helium atom scattering has been employed to investigate the surface lattice dynamics of the KCl͑001͒ surface. Several branches of surface phonon dispersion have been mapped across the surface Brillouin zone in the ⌫M and ⌫X high symmetry directions. These branches include the low-energy Rayleigh wave, crossing branches which increase in energy from the surface Brillouin zone boundary to the zone center, and a dispersionless optical branch. The results are compared with previously reported calculations based on the shell model and with earlier experimental results for surface and bulk phonon dispersions in KCl.

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Helium Atom Scattering from Oxide Surfaces

Traeger

2006

ChemPhysChem

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Many experimental methods of surface science employ electrons or photons of considerable incident energy as probe particles. However, insulating surfaces or delicate physisorbed layers may be damaged by these particles and should, therefore, be analyzed with a gentler probe: He atom scattering allows to determine the symmetry of the unit cell and the detection of phase transitions from diffraction measurements as well as the determination of surface and adsorbate vibrations by time-of-flight resolved detection. Herein, the application of He atom scattering to oxide surfaces is demonstrated on the basis of the examples of MgO and ZnO. MgO(001) is a very inert and stable surface, whereas hydrogen atoms are chemisorbed on the mixed-terminated ZnO(1010) and on both polar faces: ZnO(0001) and ZnO(0001). He atom scattering is very sensitive to the presence of hydrogen on surfaces. In addition ZnO reacts with molecules such as water, CO and CO(2). It is demonstrated that in combination with photoelectron spectroscopy and thermal desorption spectroscopy He atom scattering can also contribute to studies of surface chemistry.

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Surface lattice dynamics of rutileTiO2(110)using helium atom surface scattering

Cited by 7 publications

References 36 publications

Adsorption of small organic molecules on anatase and rutile surfaces: a theoretical study

Adsorption of small organic molecules on anatase and rutile surfaces: a theoretical study

Surface lattice dynamics of KCl(001): A high-resolution helium atom scattering study

Helium Atom Scattering from Oxide Surfaces

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