DFT calculations for the heterojunction effect between metal clusters and the stabilizer molecules

Abstract

AbstractLately, liquid phase catalytic reactions over quasi heterogeneous catalysts, whose active site are stabilized by polymers, dendorimers, and soforth, are reported. It is well known that the heterojunction between the metal clusters and the metal oxide supports is important factor for the generation of catalytic activities of the heterogeneous catalysts, such as the metal oxide‐supported Au catalysts. However, there is no metal oxide supports in the quasi heterogeneous catalysts. Therefore, we investigate the difference between the bare cluster and the polymer stabilized clusters using hybrid density functional theory. From the calculation results, it was found that the charge transfer interaction between the stabilizing molecules and the cluster plays an important role to exhibit the catalytic activities of the quasi heterogeneous catalysts. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2010