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- W2725990806 endingPage "16844" @default.
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- W2725990806 abstract "We present a potential model that has been parametrized to reproduce accurately metal−metal oxide interactions of Cu clusters supported on ZnO. Copper deposited on the nonpolar (101̅0) ZnO surface is investigated using the new pairwise Cu–ZnO interatomic potentials including repulsive Born–Mayer Cu–O and attractive Morse Cu–Zn potentials. Parameters of these interactions have been determined by fitting to periodic supercell DFT data using different surface terminations and Cu cluster sizes. Results of interatomic potential-based simulations show a good agreement both structurally and energetically with DFT data, and thus provide an efficient filter of configurations during a search for low DFT energy structures. Upon examining the low energy configurations of Cu clusters on ZnO nonpolar surfaces for a range of cluster sizes, we discovered why Cu islands are commonly observed on step edges on the (101̅0) surface but are rarely seen on terraces." @default.
- W2725990806 created "2017-07-14" @default.
- W2725990806 creator A5015354276 @default.
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- W2725990806 creator A5065717997 @default.
- W2725990806 creator A5072875967 @default.
- W2725990806 creator A5090515130 @default.
- W2725990806 date "2017-07-28" @default.
- W2725990806 modified "2023-10-18" @default.
- W2725990806 title "Development of Interatomic Potentials for Supported Nanoparticles: The Cu/ZnO Case" @default.
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