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Knut Deppert

Knut Deppert


Knut Deppert

Predicted trends of core-shell preferences for bimetallic nanoparticles by molecular dynamics


  • Knut Deppert
  • Namsoon Eom
  • Maria Messing

Summary, in English

We present predicted trends of core-shell preferences obtained by molecular dynamics (MD) simulations for 28 bimetallic nanoparticle systems (approximately 4 nm in diameter) composed of 8 metals; Ag, Cu, Au, Pd, Fe, Co, Ni, and Pt. The two single-element FCC crystals were heated up to the melting temperature to form a bimetallic system and subsequently cooled to a room temperature. The core-shell preferences were quantified by identifying surface atoms in the MD results using a method based on the alpha-shapes method. Three different types of structures were observed in the solidified bimetallic systems; a) mixed b) core-shell c) Janus-like. Our MD simulations were carried out for significantly larger nanoparticles than the previous DFT calculations. It also provided more detailed information on the core-shell preferences and clearly distinguished Janus-like from core-shell structures. The deciding factors in core-shell preferences are investigated from the general trends found in this study.


  • Solid State Physics
  • NanoLund
  • Synchrotron Radiation Research

Publishing year




Document type

Conference paper: abstract


  • Nano Technology

Conference name

European Aerosol Conference 2020

Conference date

2020-08-31 - 2020-09-04

Conference place

Aachen, Germany