Comparative reactivity of AIVBVI compounds in their reactions with dioxygen

Comparative reactivity of AIVBVI compounds in their reactions with dioxygen

The interaction of A IV B VI semiconductors with molecular oxygen has been investigated theoretically (by first-principles calculations using density functional theory) and experimentally (by X-ray photoelectron spectroscopy). It is demonstrated by correlating calculated and experimental data that t...

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Veröffentlicht in:Russian journal of inorganic chemistry 2011-08, Vol.56 (8), p.1284-1289
Hauptverfasser: Volykhov, A. A., Yashina, L. V., Zyubina, T. S., Shtanov, V. I., Neudachina, V. S., Püttner, R., Zyubin, A. S.
Format: Artikel
Sprache:eng
Schlagworte:
Chemistry
Chemistry and Materials Science
Correlation
Density functional theory
Inorganic Chemistry
Mathematical models
Photoelectron spectroscopy
Semiconductors
Solid phases
Theoretical Inorganic Chemistry
X-rays
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Zusammenfassung:The interaction of A IV B VI semiconductors with molecular oxygen has been investigated theoretically (by first-principles calculations using density functional theory) and experimentally (by X-ray photoelectron spectroscopy). It is demonstrated by correlating calculated and experimental data that the comparative reactivity of the solid phases can be quickly estimated using the small-cluster model.
ISSN:0036-0236
1531-8613
DOI:10.1134/S0036023611080274