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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

Graphene-Titanium Interfaces from Molecular Dynamics Simulations

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Author(s):
Fonseca, Alexandre F. [1] ; Liang, Tao [2] ; Zhang, Difan [2, 3] ; Choudhary, Kamal [3] ; Phillpot, Simon R. [3] ; Sinnott, Susan B. [2]
Total Authors: 6
Affiliation:
[1] Univ Estadual Campinas, Appl Phys Dept, BR-13083970 Campinas, SP - Brazil
[2] Penn State Univ, Dept Mat Sci & Engn, State Coll, PA 16801 - USA
[3] Univ Florida, Dept Mat Sci & Engn, Gainesville, FL 32611 - USA
Total Affiliations: 3
Document type: Journal article
Source: ACS APPLIED MATERIALS & INTERFACES; v. 9, n. 38, p. 33288-33297, SEP 27 2017.
Web of Science Citations: 9
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. 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. (AU)

FAPESP's process: 16/00023-9 - Modeling and Simulation of Nanostructures and Nanostructured Materials
Grantee:Alexandre Fontes da Fonseca
Support type: Regular Research Grants