Bonding of NO2 to the Au Atom and Au(111) Surface:  A Quantum Chemical Study

Adsorption of NO2 on Au(111) surface, as well as bonding in AuNO2, has been investigated by means of ab initio and density functional calculations. For the AuNO2 complex, both MP2 and B3LYP calculations predict three isomers, namely trans-η-O nitrito, cis-η1-O nitrito and η1-N nitro isomers, among w...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 1999-12, Vol.103 (50), p.10969-10974
Hauptverfasser:	Lu, Xin, Xu, Xin, Wang, Nanqin, Zhang, Qianer
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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