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Theoretical investigation of the water/corundum (0001) interface
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10.1063/1.3052074
/content/aip/journal/jcp/130/6/10.1063/1.3052074
http://aip.metastore.ingenta.com/content/aip/journal/jcp/130/6/10.1063/1.3052074

Figures

Image of FIG. 1.
FIG. 1.

Top and side views of the clusters used as a model for the dissociative adsorption of on the corundum (0001) surface.

Image of FIG. 2.
FIG. 2.

Top and side views of the clusters used as a model for the molecular adsorption of on the corundum (0001) surface.

Image of FIG. 3.
FIG. 3.

Top and side views of the clusters used as a model for the Al-terminated corundum (0001) surface.

Image of FIG. 4.
FIG. 4.

Top and side views of the clusters used as a model for the O-terminated corundum (0001) surface. The angle is defined as the angle between the vector normal to the plane spanned by the three top most oxygen atoms , , and and the OH bond, as indicated in the figure.

Image of FIG. 5.
FIG. 5.

Top and side views of the clusters used as a model for the corundum (0001) surface.

Image of FIG. 6.
FIG. 6.

Top and side views of the clusters used as a model for the corundum (0001) surface.

Image of FIG. 7.
FIG. 7.

Top and side views of the clusters used as a model for the corundum (0001) surface.

Image of FIG. 8.
FIG. 8.

Correlation between harmonic vibrational frequencies and the tilt angle for the local minima of and determined with RI-DFT (BP86) and the cc-pVDZ basis set. The experimental values of Kruse (Ref. 7) are denoted by , whereas the theoretical values are denoted by ○, △, and ◻ corresponding to different minima of the respective cluster. The experimental values correspond to the four doubly coordinated aluminol species. In (a) the results are shown for the cluster and in (b) for the cluster.

Image of FIG. 9.
FIG. 9.

Comparison of experimental and theoretical spectra. The experimental values are denoted by a , whereas the simulated spectra are denoted by solid lines. We performed the simulations for all minima reported in Table XI.

Image of FIG. 10.
FIG. 10.

Influence of the free factor on the shape of the simulated spectra. We compare the simulated spectra for the smaller cluster with DFT(BP86)/cc-pVDZ obtained for different values of with the experimental SSP sum frequency spectra at a value of 6.

Tables

Generic image for table
Table I.

Overview of the methods and clusters used in the benchmark study.

Generic image for table
Table II.

Comparison of AlO and OH bond lengths determined with CCSD(T), MP2, and DFT for [ in picometer ].

Generic image for table
Table III.

Comparison of OH bond lengths determined with CCSD(T), MP2, and DFT for ( in picometer).

Generic image for table
Table IV.

MP2 and DFT harmonic OH stretch frequencies of ( in ). In brackets the scaled frequencies are given. The scaling factors are listed in Table VI.

Generic image for table
Table V.

Symmetric and asymmetric MP2 and DFT harmonic stretch frequencies of in the system ( in ). In brackets the scaled frequencies are given. The scaling factors are listed in Table VI.

Generic image for table
Table VI.

Scaling factors for the fundamental harmonic frequencies.

Generic image for table
Table VII.

Comparison of MP2 and DFT OH bond lengths and tilt angles of ( in picometer, in degrees).

Generic image for table
Table VIII.

MP2 and DFT harmonic OH stretch frequencies of ( in ). In brackets the scaled frequencies are given. The scaling factors are listed in Table VI.

Generic image for table
Table IX.

Comparison of MP2 and DFT OH bond lengths and tilt angles of ( in picometer, in degrees).

Generic image for table
Table X.

MP2 and DFT harmonic OH stretch frequencies of ( in ). In brackets the scaled frequencies are given. The scaling factors are listed in Table VI.

Generic image for table
Table XI.

Harmonic OH stretch frequencies and OH tilt angles of and determined with RI-DFT using the cc-pVDZ basis set and the BP86 functional. Here we give the unscaled frequencies, which are above the scaled frequencies due to the scale factor of 0.999 for cc-pVDZ/DFT (BP86). The values are given for the local minima. For the smaller cluster we found three minima and for the large cluster two minima ( in , in degrees).

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/content/aip/journal/jcp/130/6/10.1063/1.3052074
2009-02-10
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Theoretical investigation of the water/corundum (0001) interface
http://aip.metastore.ingenta.com/content/aip/journal/jcp/130/6/10.1063/1.3052074
10.1063/1.3052074
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