Dear All,
I am trying for the first time some molecular anchoring on MO
surfaces. In particular, I am studying the Catechol (1,2-benzene
diol) attack on TiO2 surface.
All the pseudopotentials I am using are taken from the database in
conjunction with a DZP "standard" basis set.
I am trying to reproduce previous literature data obtained at Plane Waves
level of calculation but unsuccessfully.
Of course, energy differences between different attacks are very small,
indeed most of the literature reports that the reactive attack is about
0.1 eV more stable than the molecularly adsorbed one.
I obtain that the two attacks are degenerate. Increasing the concentration
of catechol makes the molecularly adsorbed mechanism even more stable than
the dissociated reactive one.
I corrected all my calculations including the BSSE, thus the procedure in
principle should be formally correct.
I wonder if the BSSE correction can tend to overcorrect the dissociative
attack and undercorrect the molecularly adsorbed mechanism, or should I
expect same behavior from such kind of correction
for both the mechanisms?
What I notice from my calculation is that the BSSE correction is pretty
larger in the case of the
dissociated reactive attack than in the undissociared molecularly adsorbed
one...
Can anyone comment on this?
Best,
Giacomo
--
* * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * *
* Giacomo Giorgi *
* Assistant Professor *
* Research Center for Advanced Science and Technology (RCAST), *
* The University of Tokyo *
* 4-6-1, Komaba, Meguro-ku, Tokyo 153-8904, Japan *
* tel./fax: +81 3 5452 5442 *
* * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * *
"Oltre le illusioni di Timbuctu'
e le gambe lunghe di Babalu' c'era questa strada...
Questa strada zitta che vola via come una farfalla,
una nostalgia, nostalgia al gusto di curacao...
Forse un giorno meglio mi spieghero'..."
(Paolo Conte, "Hemingway")
