Phosphine-Stabilized Hidden Ground States in Gold Clusters Investigated via a Au_n(PH₃)_m Database.

ABSTRACT: Nanoclusters are promising materials for catalysis and sensing due to their large surface areas and unique electronic structures which can be tailored through composition, geometry, and chemistry. However, relationships correlating synthesis parameters directly to outcomes are limited. While previous computational studies have mapped the potential energy surface of specific systems of bare nanoclusters by generating and calculating the energies of reasonable structures, it is known that environmental ions and ligands crucially impact the final shape and size. In this work, phosphine-stabilized gold is considered as a test system and DFT calculations are performed for clusters with and without ligands, producing a database containing >10000 structures for Au_n(PH₃

SUBMITTER: McCandler CA 

PROVIDER: S-EPMC9879275 | biostudies-literature | 2022 Dec

REPOSITORIES: biostudies-literature