Predicted trends of core-shell preferences for bimetallic nanoparticles by molecular dynamics
(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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https://lup.lub.lu.se/record/80af1fd1-0aad-4a38-abb7-7d6ca3de634b
- author
- Deppert, Knut LU ; Eom, Namsoon LU and Messing, Maria LU
- organization
- publishing date
- 2020-09-01
- type
- Contribution to conference
- 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}}, }