Quantum-chemical study of the interface formed by carboxylic species on TiO₂ nanoparticles. 1. Nanoparticle surface

Authors: Sheka, Elena¹; Nikitina, Ekaterina²; Zayets, Valentin²; Ginzburg, Ilya³; Schoonman, Joop⁴

Source: Journal of Nanoparticle Research, Volume 7, Number 2, June 2005 , pp. 171-186(16)

Publisher: Springer

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Abstract:

The current paper presents results of a quantum-chemical study of the surface structure of nanoparticles of both rutile and anatase crystallographic modifications. Different stages of the surface relaxation are discussed. Water adsorption is considered. The calculations were performed in the spd-basis by using semi-empirical quantum-chemical codes, both sequential and parallel. The results are mainly addressed to the study of the interface formed by titania nanoparticles and a set of carboxylated species, namely, benzoic, bi-isonicotinic acids as well as tris-(2,2 prime

-dcbipyridine) Fe(II) complex placed on the surface of either rutile or anatase polymorphs.

Keywords: quantum chemistry; semi-empirical sequential and parallel codes; surface structure; morphology; roughness and topography; titanium oxide; rutile and anatase; water adsorption

Document Type: Research article

DOI: http://dx.doi.org/10.1007/s11051-004-7769-3

Affiliations: 1: Research Department, Peoples’ Friendship University of Russia, ul.Ordjonikidze 3, Moscow, 117302, Russia, Email: sheka@icp.ac.ru 2: Research Department, Peoples’ Friendship University of Russia, ul.Ordjonikidze 3, Moscow, 117302, Russia, 3: Institute of Chemical Physics Problems, Russian Academy of Sciences, 142432, Chernogolovka, Moscow District, Russia, 4: Laboratory for Inorganic Chemistry, Delft University of Technology, Delft, The Netherlands,

Publication date: 2005-06-01