New global minimum conformers for the Pt 19 and Pt 20 clusters: low symmetric species featuring different active sites.

ABSTRACT:

Context

The study of platinum (Pt) clusters and nanoparticles is essential due to their extensive range of potential technological applications, particularly in catalysis. The electronic properties that yield optimal catalytic performance at the nanoscale are significantly influenced by the size and structure of Pt clusters. This research aimed to identify the lowest-energy conformers for Pt 18 , Pt 19 , and Pt 20 species using Density Functional Theory (DFT). We discovered new low-symmetry conformers for Pt 19 and Pt 20 , which are 3.0 and 1.0 kcal/mol more stable, respectively, than previously reported structures. Our study highlights the importance of using density functional approximations that incorporate moderate levels of exact Hartree-Fock exchange, alongside basis sets of

SUBMITTER: Guevara-Vela JM 

PROVIDER: S-EPMC11330413 | biostudies-literature | 2024 Aug

REPOSITORIES: biostudies-literature