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...
| Main Authors: | , , , |
|---|---|
| Format: | Online |
| Language: | English |
| Published: |
American Chemical Society
2011
|
| Online Access: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3210524/ |