Optimizing Extended Tight-Binding Methods for Metal-Surface Interactions.

ABSTRACT: The accurate description of metal-water interfaces is essential for understanding processes in heterogeneous catalysis, electrochemistry, and surface science. Capturing the delicate balance between electrostatic and charge-transfer interactions in these systems, while efficiently sampling configurations to locate minima or approximate thermodynamic ensembles, requires electronic-structure methods that are both accurate and computationally efficient. Density functional tight-binding methods have the potential to strike the right balance, and here we demonstrate how systematic parameter optimization within the GFN1-xTB framework improves the description of water-metal interactions. Using previously published reference data for five metals (Cu, Ag, Au, Pd, Pt) and their (100) and (111) facets

SUBMITTER: Moradi S 

PROVIDER: S-EPMC12677717 | biostudies-literature | 2025 Nov

REPOSITORIES: biostudies-literature