Триплет-синглетний перехід при адсорбції молекули О2 на грані Si (111)

• Datum: 2015
• Hauptverfasser: Terebinskaya, M. I., Filonenko, O. V., Tkachuk, O. I., Lobanov, V. V.
• Format: Artikel
• Sprache: Russisch
• Veröffentlicht: Chuiko Institute of Surface Chemistry National Academy of Sciences of Ukraine 2015
• Online Zugang: https://surfacezbir.com.ua/index.php/surface/article/view/564
• Назва журналу: Surface

Calculations of optimal spatial structure (TFG, B3LYP, 6-31G **) adsorption complex molecules of oxygen on the cluster medeliruyuschem face of the Si (111), showed that at distances greater than 0.35 nm, the axis perpendicular to the surface of the molecule and a molecule of O2 is in the triplet sta...