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Chen, K. J., Charaf-Eddin, A., Selvam, B., Boucher, F., Laurent, A. D. & Jacquemin, D. (2015) Interplay between TiO2 Surfaces and Organic Photochromes: A DFT Study of Adsorbed Azobenzenes and Diarylethenes. J. Phys. Chem. C, 119 3684–3696. 
Added by: Laurent Cournède (2016-03-10 18:36:42)
Type de référence: Article
DOI: 10.1021/jp510535p
Numéro d'identification (ISBN etc.): 1932-7447
Clé BibTeX: Chen2015a
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Catégories: ST2E
Mots-clés: ab-initio, anatase 101 surface, bond-length alternation, density-functional theory, dye, electronic-properties, gold clusters, nonlinear-optical properties, reaction intermediate, sensitized solar-cells
Créateurs: Boucher, Charaf-Eddin, Chen, Jacquemin, Laurent, Selvam
Collection: J. Phys. Chem. C
Consultations : 5/580
Indice de consultation : 4%
Indice de popularité : 1%
Because photochromes act as light-induced molecular switches, there is considerable interest in exporting their molecular functionality in the solid state in order to develop photoresponsive materials. In that context, we have carried out a DFT investigation of a series of photochromic derivatives of trans/cis-azobenzene and open/closed-diarylethene adsorbed onto rutile (110) and anatase (101) slabs. By varying the auxochromes and the photochromic state, we examine the trends in the surface-adsorbate interplay in terms of the electronic structure, adsorption geometries, and Bader charge transfer. Using principal components analysis, we demonstrate how the dipole moment of the isolated photochrome in the direction of the anchoring group is the most important predictor of the electronic structure of the adsorbed system. A key point of this paper is to show how the energy levels of the isolated photochrome and bare slab change as a result of adsorption and how first-principles modeling helps to rationalize and predict these trends.
Added by: Laurent Cournède  
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