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Author(s):
Del Vitto, Annalisa; Giordano, Livia; Pacchioni, Gianfranco; Heiz, Ulrich 
Title:
Cluster and periodic DFT calculations of MgO/Pd(CO) and MgO/Pd(CO)(2) surface complexes 
Abstract:
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 complementary approaches have been used for the calculation of the electronic properties: the embedded cluster method using localized atomic orbital basis sets and supercell periodic calculations using pl...    »
 
Congress title:
Dipartimento di Scienza dei Materiali, Universita Milano-Bicocca, via R. Cozzi 53, I-20125 Milano, Italy 1520-6106 FIELD Electronic Internat.Standard Doc. Number: United States Journal; Article; (JOURNAL ARTICLE) 
Journal title:
J Phys Chem B 
Year:
2005 
Journal volume:
109 
Journal issue:
Pages contribution:
3416-22