Density-functional tight-binding for phosphine-stabilized nanoscale gold clusters.

ABSTRACT: We report a parameterization of the second-order density-functional tight-binding (DFTB2) method for the quantum chemical simulation of phosphine-ligated nanoscale gold clusters, metalloids, and gold surfaces. Our parameterization extends the previously released DFTB2 "auorg" parameter set by connecting it to the electronic parameter of phosphorus in the "mio" parameter set. Although this connection could technically simply be accomplished by creating only the required additional Au-P repulsive potential, we found that the Au 6p and P 3d virtual atomic orbital energy levels exert a strong influence on the overall performance of the combined parameter set. Our optimized parameters are validated against density functional theory (DFT) geometries, ligand binding and cluster isomerization ener

SUBMITTER: Vuong VQ 

PROVIDER: S-EPMC8163209 | biostudies-literature | 2020 Nov

REPOSITORIES: biostudies-literature