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