Density Functional Theory and DFT+U Study of Transition Metal Porphines Adsorbed on Au(111) Surfaces and Effects of Applied Electric Fields.

We apply density functional theory (DFT) and the DFT+U technique to study the adsorption of transition metal porphine molecules on atomistically flat Au(111) surfaces. DFT calculations using the Perdew-Burke-Ernzerhof exchange correlation functional correctly predict the palladium porphine (PdP) low...

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Publicado en:	Journal of the American Chemical Society Vol. 128; no. 11; pp. 3659 - 3669
Autores principales:	Leung, Kevin, Rempe, Susan B., Schultz, Peter A., Sproviero, Eduardo M., Batista, Victor S., Chandross, Michael E., Medfortht, Craig J.
Formato:	Artículo
Publicado:	American Chemical Society 3/22/2006
Materias:	Transition metals Density functionals Gold Electric fields Porphyrins Palladium
Acceso en línea:	Ver este registro en EBSCOhost