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Title: Graphene–Titanium Interfaces from Molecular Dynamics Simulations

Abstract

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. In this paper, 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.

Authors:
ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [3];  [4];  [4];  [2]
  1. State Univ. of Campinas, São Paulo (Brazil). Applied Physics Dept.
  2. Pennsylvania State Univ., University Park, PA (United States). Dept. of Materials Science and Engineering
  3. Pennsylvania State Univ., University Park, PA (United States). Dept. of Materials Science and Engineering; Univ. of Florida, Gainesville, FL (United States). Dept. of Materials Science and Engineering
  4. Univ. of Florida, Gainesville, FL (United States). Dept. of Materials Science and Engineering
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Center for Understanding and Control of Acid Gas-induced Evolution of Materials for Energy (UNCAGE-ME)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1469888
Grant/Contract Number:  
SC0012577
Resource Type:
Accepted Manuscript
Journal Name:
ACS Applied Materials and Interfaces
Additional Journal Information:
Journal Volume: 9; Journal Issue: 38; Related Information: UNCAGE-ME partners with Georgia Institute of Technology (lead); Lehigh University; Oak Ridge National Laboratory; University of Alabama; University of Florida; University of Wisconsin; Washington University in St. Louis; Journal ID: ISSN 1944-8244
Publisher:
American Chemical Society (ACS)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 77 NANOSCIENCE AND NANOTECHNOLOGY; catalysis (heterogeneous); defects; membrane; carbon capture; materials and chemistry by design; synthesis (novel materials); synthesis (self-assembly); synthesis (scalable processing); graphene-titanium; COMB3; molecular dynamics; interface; work of adhesion

Citation Formats

Fonseca, Alexandre F., Liang, Tao, Zhang, Difan, Choudhary, Kamal, Phillpot, Simon R., and Sinnott, Susan B. Graphene–Titanium Interfaces from Molecular Dynamics Simulations. United States: N. p., 2017. Web. https://doi.org/10.1021/acsami.7b09469.
Fonseca, Alexandre F., Liang, Tao, Zhang, Difan, Choudhary, Kamal, Phillpot, Simon R., & Sinnott, Susan B. Graphene–Titanium Interfaces from Molecular Dynamics Simulations. United States. https://doi.org/10.1021/acsami.7b09469
Fonseca, Alexandre F., Liang, Tao, Zhang, Difan, Choudhary, Kamal, Phillpot, Simon R., and Sinnott, Susan B. Mon . "Graphene–Titanium Interfaces from Molecular Dynamics Simulations". United States. https://doi.org/10.1021/acsami.7b09469. https://www.osti.gov/servlets/purl/1469888.
@article{osti_1469888,
title = {Graphene–Titanium Interfaces from Molecular Dynamics Simulations},
author = {Fonseca, Alexandre F. and Liang, Tao and Zhang, Difan and Choudhary, Kamal and Phillpot, Simon R. and Sinnott, Susan B.},
abstractNote = {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. In this paper, 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.},
doi = {10.1021/acsami.7b09469},
journal = {ACS Applied Materials and Interfaces},
number = 38,
volume = 9,
place = {United States},
year = {2017},
month = {9}
}

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