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Information entropy of oxygen allotropes. A still open discussion about the closed form of ozoneстатья
Информация о цитировании статьи получена из
Web of Science,
Scopus
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 19 декабря 2017 г.
- Авторы: Sabirov D.S., Shepelevich I.S.
- Журнал: Computational and theoretical chemistry
- Том: 1073
- Год издания: 2015
- Издательство: Elsevier
- Местоположение издательства: United States
- Первая страница: 61
- Последняя страница: 66
- DOI: 10.1016/j.comptc.2015.09.016
- Аннотация: In the present work, information entropies have been calculated for oxygen allotropes, known from experimental and theoretical studies. According to the calculations, only three allotropes (O2, O3 (D3h), and O8 (D4h)) have zero information entropies. In terms of the Shannon approach, it indicates high possibility of their formation. Indeed, O2 is a long-time known compound whereas O8 (D4h) cluster is a structural block of the ε-phase of solid oxygen, which has been experimentally studied with X-ray diffraction. The closed form of ozone, the third zero-entropy structure, has not been synthesized at the moment and accompanied with debates around its existence. It has zero information entropy as two other obtained allotropes, so the information approach provides an additional argument in favor of its achievability. A way to increase its stability via encapsulation into molecular cages is discussed. © 2015 Elsevier B.V.
- Добавил в систему: Сабиров Денис Шамилевич