Ab initio interpretation of sum frequency ...
Type de document :
Compte-rendu et recension critique d'ouvrage
Titre :
Ab initio interpretation of sum frequency generation spectra of 4-cyanopyridine adsorbed on Au(1 1 1)
Auteur(s) :
Tadjeddine, M. [Auteur]
Laboratoire des mécanismes réactionnels [DCMR]
Flament, J.P. [Auteur]
Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523 [PhLAM]
Laboratoire des mécanismes réactionnels [DCMR]
Flament, J.P. [Auteur]
Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523 [PhLAM]
Titre de la revue :
Chemical Physics
Pagination :
27-46
Éditeur :
Elsevier
Date de publication :
2001
ISSN :
0301-0104
Résumé en anglais : [en]
The sum frequency generation spectroscopy allows the in situ vibrational study of 4-cyanopyridine (4-CP) adsorbed on a gold electrode. Our (DFT, MP2, MP2 + SQM) calculations permit to propose: (1) the whole vibrational ...
Lire la suite >The sum frequency generation spectroscopy allows the in situ vibrational study of 4-cyanopyridine (4-CP) adsorbed on a gold electrode. Our (DFT, MP2, MP2 + SQM) calculations permit to propose: (1) the whole vibrational structure of the 4-CP (vibrational frequencies, infrared and Raman intensities) and (2) the interpretation of the adsorption phenomenon. The Au(1 1 1) surface has been modelled by a cluster composed of 28 Au atoms. Our results show that the most stable adsorption configuration is the vertical one when the 4-CP is linking on-top (s axial bond, via N of the pyridine ring). Moreover, the introduction of the electric field in the calculations confirms the observation of the spectra obtained by electrochemical potential scanning: (i) At negative values, the 4-CP is in its stable adsorption geometry; (ii) then, it turns over to a flat configuration (p bond); (iii) at large positive values of the potential, the 4-CP is still vertically linked (s axial bond via N of the cyano group). © 2001 Elsevier Science B.V.Lire moins >
Lire la suite >The sum frequency generation spectroscopy allows the in situ vibrational study of 4-cyanopyridine (4-CP) adsorbed on a gold electrode. Our (DFT, MP2, MP2 + SQM) calculations permit to propose: (1) the whole vibrational structure of the 4-CP (vibrational frequencies, infrared and Raman intensities) and (2) the interpretation of the adsorption phenomenon. The Au(1 1 1) surface has been modelled by a cluster composed of 28 Au atoms. Our results show that the most stable adsorption configuration is the vertical one when the 4-CP is linking on-top (s axial bond, via N of the pyridine ring). Moreover, the introduction of the electric field in the calculations confirms the observation of the spectra obtained by electrochemical potential scanning: (i) At negative values, the 4-CP is in its stable adsorption geometry; (ii) then, it turns over to a flat configuration (p bond); (iii) at large positive values of the potential, the 4-CP is still vertically linked (s axial bond via N of the cyano group). © 2001 Elsevier Science B.V.Lire moins >
Langue :
Anglais
Vulgarisation :
Non
Source :
Fichiers
- https://api.istex.fr/ark:/67375/6H6-L1TK7RCJ-J/fulltext.pdf?sid=hal
- Accès libre
- Accéder au document
- https://api.istex.fr/ark:/67375/6H6-L1TK7RCJ-J/fulltext.pdf?sid=hal
- Accès libre
- Accéder au document
- https://api.istex.fr/ark:/67375/6H6-L1TK7RCJ-J/fulltext.pdf?sid=hal
- Accès libre
- Accéder au document
- https://api.istex.fr/ark:/67375/6H6-L1TK7RCJ-J/fulltext.pdf?sid=hal
- Accès libre
- Accéder au document
- https://api.istex.fr/ark:/67375/6H6-L1TK7RCJ-J/fulltext.pdf?sid=hal
- Accès libre
- Accéder au document
- https://api.istex.fr/ark:/67375/6H6-L1TK7RCJ-J/fulltext.pdf?sid=hal
- Accès libre
- Accéder au document
- fulltext.pdf
- Accès libre
- Accéder au document