Publication at Faculty of Science, Central Library of Charles University |
2016
Abstract
CCSD(T) calculations with an energy-consistent scalar relativistic pseudopotential have been performed on a series of Pd-PAH complexes. The CCSD(T)//CBS interaction energies for Pd-ethylene and Pd-PAH (PAH = benzene, naphthalene, pyrene, coronene and ovalene) are -32.3, -25.3, -21.0, -22.5, -23.1 and -24.0 kcal mol(-1), respectively.
A DFT/CC interaction model based on the Pd-PAH calculations has been proposed for a reliable and accurate description of Pd-cluster interaction with graphene support. PBE/CC and PBEh/CC calculations for Pd(n)-PAH and Pd(n)-graphene (n<4) are reported.
The PBEh/CC value of -27.7 kcal mol(-1) is our best estimate of the Pd-graphene interaction energy.