Parameterization and validation of Pd and Pd nanoclusters using SCC-DFTB

The self-consistent-charge density functional tight binding (SCC-DFTB) approach has been used to describe large scale Pd systems with accuracy and precision than the density functional theory method [1]. DFTB+ has been used to develop a set of SCC-DFTB parameters for Pd-Pd atomic pairs of elements. The SCC-DFTB parameterization has been performed to describe bulk Pd structure and nanoclusters. It was found that the predicted equilibrium lattice parameters using the recently developed set of SCC-DFTB parameters are in good agreement with the experimental data. The Pd-Pd interaction in the Pd-n (n = 2 - 6 atoms) nanoclusters gives better prediction of bond length with DFTB+ than the conventional DFT [2, 3]. Furthermore, their calculated bond lengths lie within 0.1% with the available literature data [4].