Structure and Stability of Small Zinc Oxide Clusters | Sciact - CRIS-система Института катализа

Structure and Stability of Small Zinc Oxide Clusters Научная публикация

Журнал

Physics of the Solid State
ISSN: 1063-7834 , E-ISSN: 1090-6460

Вых. Данные

Год: 2012, Том: 54, Номер: 4, Страницы: 859-865 Страниц : 7 DOI: 10.1134/S1063783412040294

Ключевые слова

Density Functional Theory; Zinc Oxide; Oxygen Center; Neutral Cluster; Charged Cluster

Авторы

Trushin E.V. ^1,2 , Zilberberg I.L. ^1,2 , Bulgakov A.V. ³

Организации

1	Boreskov Institute of Catalysis, Siberian Branch of the Russian Academy of Sciences, pr. Lavrentieva 5, Novosibirsk, 630090 Russia
2	Novosibirsk State University, ul. Pirogova 2, Novosibirsk, 630090 Russia
3	Kutateladze Institute of Thermophysics, Siberian Branch of the Russian Academy of Sciences, pr. Akademika Lavrentieva 1, Novosibirsk, 630090 Russia

Информация о финансировании (2)

1	Российский фонд фундаментальных исследований	10-03-00441
2	Сибирское отделение Российской академии наук	26

The structure and stability of small neutral and positively charged zinc oxide (ZnO) n clusters (n = 2−9) have been studied within the density functional theory. For n ≤ 7, the most stable clusters are shown to be flat rings; for n = 8, 9, the clusters are mainly three-dimensional cage structures. The energies and main channels of fragmentation of the clusters have been determined. It has been found that the fragmentation of the charged clusters with n > 6 occurs predominantly with formation of a (ZnO) 4 + ion, which explains the available mass spectrometric data on ionization of the zinc oxide clusters by electron impact.

Trushin E.V. , Zilberberg I.L. , Bulgakov A.V.
Structure and Stability of Small Zinc Oxide Clusters
Physics of the Solid State. 2012. V.54. N4. P.859-865. DOI: 10.1134/S1063783412040294 WOS Scopus РИНЦ CAPlusCA OpenAlex

Трушин Е.В. , Зильберберг И.Л. , Булгаков А.В.
Структура и устойчивость малых кластеров оксида цинка
Физика твердого тела. 2012. Т.54. №4. С.806-812. РИНЦ

Поступила в редакцию:	4 окт. 2011 г.
Опубликована в печати:	1 апр. 2012 г.
Опубликована online:	18 апр. 2012 г.

Web of science:	WOS:000302961900026
Scopus:	2-s2.0-84859814423
РИНЦ:	17982897
Chemical Abstracts:	2012:561189
Chemical Abstracts (print):	158:313084
OpenAlex:	W2098354105

БД	Цитирований
Web of science	20
Scopus	20
РИНЦ	18
OpenAlex	18