TY - JOUR
T1 - Graphene-Titanium Interfaces from Molecular Dynamics Simulations
AU - Fonseca, Alexandre F.
AU - Liang, Tao
AU - Zhang, Difan
AU - Choudhary, Kamal
AU - Phillpot, Simon R.
AU - Sinnott, Susan B.
N1 - Funding Information:
The authors acknowledge helpful discussions with Dr. Stephen McDonnell. A.F.F. is a fellow of the Brazilian Agency CNPq (#302750/2015-0) and acknowledges the grant #2016/00023-9 from Saõ Paulo Research Foundation (FAPESP). This research also used the computing resources and assistance of the John David Rogers Computing Center (CCJDR) in the Institute of Physics “Gleb Wataghin”, University of Campinas. T.L., D.Z., K.C., and S.B.S. were supported by UNCAGE-ME, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences under Award #DE-SC0012577.
Publisher Copyright:
© 2017 American Chemical Society.
PY - 2017/9/27
Y1 - 2017/9/27
N2 - Unraveling the physical and chemical properties of graphene-metal contacts is a key step toward the development of graphitic electronic nanodevices. Although many studies have revealed the way that various metals interact with graphene, few have described the structure and behavior of large pieces of graphene-metal nanostructures under different conditions. Here, we present the first classical molecular dynamics study of graphene-titanium (G-Ti) structures, with and without substrates. Physical and chemical properties of equilibrium structures of G-Ti interfaces with different amounts of titanium coverage are investigated. Adhesion of Ti films on graphene is shown to be enhanced by the vacancies in graphene or the electrostatic influence of substrates. The dynamics of pristine G-Ti structures at different temperatures on planar and nonplanar substrates are investigated, and the results show that G-Ti interfaces are thermally stable, that is, not prone to any reaction toward the formation of titanium carbide.
AB - Unraveling the physical and chemical properties of graphene-metal contacts is a key step toward the development of graphitic electronic nanodevices. Although many studies have revealed the way that various metals interact with graphene, few have described the structure and behavior of large pieces of graphene-metal nanostructures under different conditions. Here, we present the first classical molecular dynamics study of graphene-titanium (G-Ti) structures, with and without substrates. Physical and chemical properties of equilibrium structures of G-Ti interfaces with different amounts of titanium coverage are investigated. Adhesion of Ti films on graphene is shown to be enhanced by the vacancies in graphene or the electrostatic influence of substrates. The dynamics of pristine G-Ti structures at different temperatures on planar and nonplanar substrates are investigated, and the results show that G-Ti interfaces are thermally stable, that is, not prone to any reaction toward the formation of titanium carbide.
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U2 - 10.1021/acsami.7b09469
DO - 10.1021/acsami.7b09469
M3 - Article
C2 - 28868882
AN - SCOPUS:85030149376
VL - 9
SP - 33288
EP - 33297
JO - ACS applied materials & interfaces
JF - ACS applied materials & interfaces
SN - 1944-8244
IS - 38
ER -