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
N1 - Funding Information:
The authors gratefully acknowledge the financial support provided to this research by the Center for Micro/Nano Science and Technology (CMNST) and Intelligent Manufacturing Research Center (iMRC) of National Cheng Kung University, and Ministry of Science and Technology of Taiwan (MOST) under Contract Nos. MOST 106-2119-M-194-001, 107-2811-E-194-502 and 107-2923-M-194-002-MY3. The support of AFOSR under Contract No. FA4869-06-1-0056 AOARD 064053 is also acknowledged.
Funding Information:
The authors gratefully acknowledge the financial support provided to this research by the Center for Micro/Nano Science and Technology (CMNST) and Intelligent Manufacturing Research Center (iMRC) of National Cheng Kung University, and Ministry of Science and Technology of Taiwan (MOST) under Contract Nos. MOST 106-2119-M-194-001 , 107-2811-E-194-502 and 107-2923-M-194-002-MY3 . The support of AFOSR under Contract No. FA4869-06-1-0056 AOARD 064053 is also acknowledged.
PY - 2019/1
Y1 - 2019/1
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.
UR - http://www.scopus.com/inward/record.url?scp=85053764295&partnerID=8YFLogxK
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 -