摘要
A detailed understanding of surface decoration and interconnecting technologies is essential in realizing high-performance functional devices incorporating metal nanoparticle/graphene nanohybrids. This study employs classical molecular dynamics (MD) simulations to investigate the formation of amorphous copper (Cu) layers on a graphene surface via the collision, coalescence and nucleation of individual Cu nanoparticles (NPs) at temperatures in the range of 300–1300 K. The results indicate that the coalescence and melting temperatures are both sensitive to the particle size and the presence of the substrate. Moreover, an epitaxial interaction is found between the Cu NPs and the graphene substrate, in which mobile Cu atoms are captured and dragged to the graphene surface to produce self-assembled NP layers via a nucleation process. A series of structural evolutions and phase transitions are revealed during the thermalization process of the NPs. Finally, the results show that the presence of the substrate and associated contact epitaxy phenomenon play a key role in governing the structural morphology and thermal behavior of the Cu NP-based thin film.
| 原文 | English |
|---|---|
| 頁（從 - 到） | 104-110 |
| 頁數 | 7 |
| 期刊 | Computational Materials Science |
| 卷 | 156 |
| DOIs | |
| 出版狀態 | Published - 2019 一月 1 |
指紋
All Science Journal Classification (ASJC) codes
- Computer Science(all)
- Chemistry(all)
- Materials Science(all)
- Mechanics of Materials
- Physics and Astronomy(all)
- Computational Mathematics
引用此文
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Coalescence and epitaxial self-assembly of Cu nanoparticles on graphene surface : A molecular dynamics study. / Tsai, Ping Chi; Jeng, Yeau-Ren.
於: Computational Materials Science, 卷 156, 01.01.2019, p. 104-110.研究成果: Article
TY - JOUR
T1 - Coalescence and epitaxial self-assembly of Cu nanoparticles on graphene surface
T2 - A molecular dynamics study
AU - Tsai, Ping Chi
AU - Jeng, Yeau-Ren
PY - 2019/1/1
Y1 - 2019/1/1
N2 - A detailed understanding of surface decoration and interconnecting technologies is essential in realizing high-performance functional devices incorporating metal nanoparticle/graphene nanohybrids. This study employs classical molecular dynamics (MD) simulations to investigate the formation of amorphous copper (Cu) layers on a graphene surface via the collision, coalescence and nucleation of individual Cu nanoparticles (NPs) at temperatures in the range of 300–1300 K. The results indicate that the coalescence and melting temperatures are both sensitive to the particle size and the presence of the substrate. Moreover, an epitaxial interaction is found between the Cu NPs and the graphene substrate, in which mobile Cu atoms are captured and dragged to the graphene surface to produce self-assembled NP layers via a nucleation process. A series of structural evolutions and phase transitions are revealed during the thermalization process of the NPs. Finally, the results show that the presence of the substrate and associated contact epitaxy phenomenon play a key role in governing the structural morphology and thermal behavior of the Cu NP-based thin film.
AB - A detailed understanding of surface decoration and interconnecting technologies is essential in realizing high-performance functional devices incorporating metal nanoparticle/graphene nanohybrids. This study employs classical molecular dynamics (MD) simulations to investigate the formation of amorphous copper (Cu) layers on a graphene surface via the collision, coalescence and nucleation of individual Cu nanoparticles (NPs) at temperatures in the range of 300–1300 K. The results indicate that the coalescence and melting temperatures are both sensitive to the particle size and the presence of the substrate. Moreover, an epitaxial interaction is found between the Cu NPs and the graphene substrate, in which mobile Cu atoms are captured and dragged to the graphene surface to produce self-assembled NP layers via a nucleation process. A series of structural evolutions and phase transitions are revealed during the thermalization process of the NPs. Finally, the results show that the presence of the substrate and associated contact epitaxy phenomenon play a key role in governing the structural morphology and thermal behavior of the Cu NP-based thin film.
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UR - http://www.scopus.com/inward/citedby.url?scp=85053764295&partnerID=8YFLogxK
U2 - 10.1016/j.commatsci.2018.09.039
DO - 10.1016/j.commatsci.2018.09.039
M3 - Article
AN - SCOPUS:85053764295
VL - 156
SP - 104
EP - 110
JO - Computational Materials Science
JF - Computational Materials Science
SN - 0927-0256
ER -