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

被引：0
作者：
Elena F. Sheka
Ekaterina A. Nikitina
Valentin A. Zayets
Ilya Ya. Ginzburg
Joop Schoonman
机构：
[1] Peoples’ Friendship University of Russia,Research Department
[2] Russian Academy of Sciences,Institute of Chemical Physics Problems
[3] Delft University of Technology,Laboratory for Inorganic Chemistry
来源：
Journal of Nanoparticle Research | 2005年 / 7卷
关键词：
quantum chemistry; semi-empirical sequential and parallel codes; surface structure; morphology; roughness and topography; titanium oxide; rutile and anatase; water adsorption;
D O I：
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中图分类号：
学科分类号：
摘要：
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′-dcbipyridine) Fe(II) complex placed on the surface of either rutile or anatase polymorphs.
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页码：171 / 186
页数：15
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