Conformation and energetics of benzene adsorbate on SnO2(110) surfaces: A first principles study

Viitala, M.; Cramariuc, Oana; Delley, B.; Rantala, Tapio T.

doi:10.1016/j.susc.2011.05.029

Cited by 17 publications

(8 citation statements)

References 39 publications

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“…Earlier with PBE, atomic basis set, and another software we found 4.82/3.29Å. 10 The bulk data compare well with the experimental lattice constants a = 4.74 and c = 3.19Å and also reflect the usual performance and accuracy of the semilocal functionals. Optimization of the periodic slab with the 4 × 2 surface supercell and the centermost slab layer fixed to the above bulk geometry gives essentially the same pristine surface relaxation as earlier.…”

Section: Resultssupporting

confidence: 81%

“…10 At the reduced surface the adsorption energy has been found to be around 0.1 eV at this and the other sites and orientations. For more details see our previous study.…”

Section: Model and Methodsmentioning

confidence: 79%

“…Therefore, it is the most stable and suitable for applications but also for computational analysis. 9,10,14,15,[29][30][31] We have chosen the two ideal surfaces with the (110) termination for our study, the stoichiometric and the reduced ones. The stoichiometric surface forms under oxygen-rich conditions.…”

Section: Model and Methodsmentioning

confidence: 99%

“…For more details see our previous study. 10 The electronic structure calculations are carried out within the conventional DFT formalism, except for inclusion of the dispersion interaction in the form of the vdW-DF approximation. 19 However, we would like to stress that the vdW-DF gives general nonlocal correlation not restricted just to vdW forces.…”

Section: Model and Methodsmentioning

confidence: 99%

“…The former we found essential in description of excitation energies of band-gap materials 18 and the latter one in description of physisorption. We found the benzene adsorption onto the oxygen-poor surface of tin dioxide to be physisorptionlike with a flat adsorption potential along the surface, 10 while the oxygen-rich surface showed weak covalent and ionic bonding features in attraction.…”

Section: Introductionmentioning

confidence: 94%

See 4 more Smart Citations

Physisorption of benzene on a tin dioxide surface: van der Waals interaction

Viitala¹,

Kuisma²,

Rantala³

2012

Phys. Rev. B

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An adsorption study of the benzene molecule on SnO 2 (110) surfaces with the density functional theory is extended to include the van der Waals interaction. We compare adsorption onto two model surfaces of SnO 2 , oxygen rich (stoichiometric) and oxygen poor (reduced), considered as limiting cases of varying oxygen abundance. With the chosen van der Waals approach [M. Dion, H. Rydberg, E. Schröder, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett. 92, 246401 (2004)] it is found that on the stoichiometric surface, where binding has both a covalent nature and an ionic nature, with the addition of the van der Waals interaction the adsorption energy becomes somewhat stronger. However, on the reduced surface, where binding was earlier predicted to be more physisorptionlike by using a standard generalized gradient approximation (GGA) approach, the van der Waals interaction increases the adsorption energy by a larger factor. Furthermore, three different local-density approximation and GGA functionals are compared, as corrected with the van der Waals scheme. It is found that the correction brings those three to reasonably similar descriptions of adsorption on both surfaces.

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Section: Resultssupporting

confidence: 81%

“…10 At the reduced surface the adsorption energy has been found to be around 0.1 eV at this and the other sites and orientations. For more details see our previous study.…”

Section: Model and Methodsmentioning

confidence: 79%