Quantum-chemical study of the interface formed by carboxylated 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'-debipyridine) Fe(II) complex placed on the surface of either rutile or anatase polymorphs.

Авторы
Sheka E.F. , Nikitina E.A. , Zayets V.A. , Ginzburg I.Y. , Schoonman J.
Редакторы
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Издательство
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Номер выпуска
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Язык
Английский
Страницы
81-99
Статус
Опубликовано
Подразделение
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Ссылка
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DOI
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Номер
-
Том
1
Год
2006
Организации
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Ключевые слова
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Дата создания
19.10.2018
Дата изменения
19.10.2018
Постоянная ссылка
https://repository.rudn.ru/ru/records/article/record/8829/