Direct strain correlations at the single-atom level in three-dimensional core-shell interface structures

The data and source codes for the paper [H.J., D.H.W., T.L., Y.K., C.J., J.L., H.B., A. J. P., W.T., C.O., P.E., Y.-L.L., S.R., S.W.H., and Y.Y., "Direct strain correlations at the single-atom level in three-dimensional core-shell interface structures", Nat. Commun. 13, 5957 (2022)] are posted below. Nanomaterials with core-shell architectures are prominent examples of strain-engineered materials. The lattice mismatch between the core and shell materials can cause strong interface strain, which affects the surface structures. Therefore, surface functional properties such as catalytic activities can be designed by fine-tuning the misfit strain at the interface. To precisely control the core-shell effect, it is essential to understand how the surface and interface strains are related at the atomic scale. Here, we elucidate the surface-interface strain relations by determining the full 3D atomic structure of Pd@Pt core-shell nanoparticles at the single-atom level via atomic electron tomography. Full 3D displacement fields and strain profiles of core-shell nanoparticles were obtained, which revealed a direct correlation between the surface and interface strain. The strain distributions show a strong shape-dependent anisotropy, whose nature was further corroborated by molecular statics simulations. From the observed surface strains, the surface oxygen reduction reaction activities were predicted. These findings give a deep understanding of structure-property relationships in strain-engineerable core-shell systems, which can lead to direct control over the resulting catalytic properties. 1. Raw experimental tilt series images for Particle 1 and Particle 2 (Raw tilt series images.zip). 2. Denoised and aligned tilt series images for Particle 1 and Particle 2 (Finalized tilt series images.zip). 3. Finalized tilt angles for Particle 1 and Particle 2 (Finalized tilt angles.zip). 4. 3D tomographic reconstruction for Particle 1 and Particle 2 (Final reconstruction.zip). 5. Final atomic structure for Particle 1 and Particle 2 (Final atomic structure.zip). 6. Indices of surface Pd atoms for Particle 1 and Particle 2 (Indices of surface Pd.zip). 7. Source codes for the assignment of atomic coordinates, displacement/strain calculation and ORR activity calculation (Code_PdPt.zip). If you use any of the above data or source codes in your publications and/or presentations, our paper should be properly cited: H.J., D.H.W., T.L., Y.K., C.J., J.L., H.B., A. J. P., W.T., C.O., P.E., Y.-L.L., S.R., S.W.H., and Y.Y., "Direct strain correlations at the single-atom level in three-dimensional core-shell interface structures", Nat. Commun. 13, 5957, (2022). If you have any questions regarding the above data or source codes, please contact Yongsoo Yang, Department of Physics, Korea Advanced Institute of Science and Technology (KAIST), Daejeon 34141, Korea. Email: [e-mail]