Cluster and periodic DFT calculations of MgO/Pd(CO) and MgO/Pd(CO)(2) surface complexes

The bonding and vibrational properties of Pd(CO) and Pd(CO)(2) complexes formed at the (100) surface of MgO have been investigated using the gradient-corrected DFT approach and have been compared to the results of infrared and thermal desorption experiments performed on ultrathin MgO films. Two comp...

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Veröffentlicht in:	The journal of physical chemistry. B 2005-03, Vol.109 (8), p.3416-3422
Hauptverfasser:	Del Vitto, Annalisa, Giordano, Livia, Pacchioni, Gianfranco, Heiz, Ulrich
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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