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

Deppert, Knut LU orcid ; Eom, Namsoon LU and Messing, Maria LU (2020) European Aerosol Conference 2020
Abstract
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... (More)
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. (Less)
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publishing date
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publication status
published
subject
conference name
European Aerosol Conference 2020
conference location
Aachen, Germany
conference dates
2020-08-31 - 2020-09-04
language
Swedish
LU publication?
yes
id
80af1fd1-0aad-4a38-abb7-7d6ca3de634b
date added to LUP
2020-11-30 10:05:25
date last changed
2022-04-05 14:57:10
@misc{80af1fd1-0aad-4a38-abb7-7d6ca3de634b,
  abstract     = {{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.}},
  author       = {{Deppert, Knut and Eom, Namsoon and Messing, Maria}},
  language     = {{swe}},
  month        = {{09}},
  title        = {{Predicted trends of core-shell preferences for bimetallic nanoparticles by molecular dynamics}},
  year         = {{2020}},
}