"Ultrasmall" ZrO₂ Nanoparticles: Disentangling Core and Surface Contributions to Structural and Electronic Properties through First-Principles Modeling.

ABSTRACT: We resort to first-principles molecular dynamics (FPMD) and density functional theory (DFT) calculations at the PBE and PBE0 levels of theory to examine the structure, stability, and electronic properties of zirconia nanoparticles (NPs) with diameters ranging from 0.9 to 2.0 nm. A procedure based on the use of water molecules and an appropriate MD thermal annealing cycle is developed to generate [ZrO₂] _n models with different sizes (n = 14, 16, 43, 80, and 141) and different surface passivation states. It is shown that the rate of passivation has a significant influence on the NP structure and that NP models corresponding to saturated passivation exhibit the best structural characteristics, featuring close agreement with experimental atomic pair distribu

SUBMITTER: Kumar R 

PROVIDER: S-EPMC12921586 | biostudies-literature | 2026 Feb

REPOSITORIES: biostudies-literature