The Nature of the Binding of Au, Ag, and Pd to Benzene, Coronene, and Graphene: From Benchmark CCSD(T) Calculations to Plane-Wave DFT Calculations

The adsorption of Ag, Au, and Pd atoms on benzene, coronene, and graphene has been studied using post Hartree–Fock wave function theory (CCSD(T), MP2) and density functional theory (M06-2X, DFT-D3, PBE, vdW-DF) methods. The CCSD(T) benchmark binding energies for benzene–M (M = Pd, Au, Ag) complexes...

Descripción completa

Detalles Bibliográficos
Autores principales: Granatier, Jaroslav, Lazar, Petr, Otyepka, Michal, Hobza, Pavel
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2011
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3210524/
https://www.ncbi.nlm.nih.gov/pubmed/22076121
http://dx.doi.org/10.1021/ct200625h

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3210524/
https://www.ncbi.nlm.nih.gov/pubmed/22076121
http://dx.doi.org/10.1021/ct200625h

Ejemplares similares