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

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. © Springer 2005.

Авторы
Sheka E.F. 1 , Nikitina E.A. 1 , Zayets V.A. , Ginzburg I.Ya.2 , Schoonman J.3
Редакторы
-
Издательство
-
Номер выпуска
2-3
Язык
Английский
Страницы
171-186
Статус
Опубликовано
Подразделение
-
Номер
-
Том
7
Год
2005
Организации
  • 1 Research Department, Peoples' Friendship University of Russia, ul.Ordjonikidze 3, Moscow 117302, Russian Federation
  • 2 Institute of Chemical Physics Problems, Russian Academy of Sciences, 142432 Chernogolovka, Moscow Dist., Russian Federation
  • 3 Laboratory for Inorganic Chemistry, Delft University of Technology, Delft, Netherlands
Ключевые слова
Morphology; Quantum chemistry; Roughness and Topography; Rutile and anatase; Semi-empirical sequential and parallel codes; Surface structure; Titanium oxide; Water adsorption
Дата создания
19.10.2018
Дата изменения
19.10.2018
Постоянная ссылка
https://repository.rudn.ru/ru/records/article/record/3478/