Luppi E1, Urdaneta I1, Calatayud M1,2.
J Phys Chem A. 2016 Jul 14;120(27):5115-24. doi: 10.1021/acs.jpca.6b00477. Epub 2016 May 4.The interaction of molecules with titanium oxide substrates may lead to substantial modifications of their optical properties, in particular a red shift of the absorption spectrum compared to that of bare titania. In the present paper we discuss the role of the interface between two molecules, catechol and dopamine, with gas-phase (TiO2)N clusters (N = 2, 4, 6). We studied, for the interface, the bidentate modes (the molecule bonded to two Ti sites via its two oxygen sites), which was the most energetically favorable, followed by the chelated modes (the molecule bonded to one Ti site via its two oxygen sites), and the monodentate mode (the molecule bonded to one Ti site via one oxygen site). Read More