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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.)

Titanium-Carbide Formation at Defective Curved Graphene-Titanium Interfaces

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Fonseca, Alexandre F. [1] ; Liang, Tao [2] ; Zhang, Difan [3, 2] ; Choudhary, Kamal [3] ; Phillpot, Simon R. [3] ; Sinnott, Susan B. [2]
Total Authors: 6
[1] Univ Campinas UNICAMP, Inst Phys Gleb Wataghin, Dept Appl Phys, BR-13083859 Sao Paulo - Brazil
[2] Penn State Univ, Dept Mat Sci & Engn, University Pk, PA 16801 - USA
[3] Univ Florida, Dept Mat Sci & Engn, Gainesville, FL 32611 - USA
Total Affiliations: 3
Document type: Journal article
Source: MRS ADVANCES; v. 3, n. 8-9, p. 454-459, 2018.
Web of Science Citations: 3

Physical and chemical properties of graphene-metal interfaces have been largely examined with the objective of producing nanostructured carbon-based electronic devices. Although electronic properties are key to such devices, appropriate structural, thermal and mechanical properties are important for device performance as well. One of the most studied is the graphene-titanium (G-Ti) interface. Titanium is a low density, high strength versatile metal that can form alloys with desirable properties for applications ranging from aerospace to medicine. Small clusters and thin films of titanium deposited on graphene have also been examined. However, while some experiments show that thin films of titanium on graphene can be removed without damaging graphene hexagonal structure, others reported the formation of titanium-carbide (TiC) at G-Ti interfaces. In a previous work {[}ACS Appl. Mater. Interfaces, 2017, 9 (38), pp 33288-33297], we have shown that pristine G-Ti interfaces are resilient to large thermal fluctuations even when G-Ti structures lie on curved or kinked substrates. Here, using classical molecular dynamics with the third-generation Charge Optimized Many Body (COMB3) potential, we show that di-interstitial defective G-Ti structures on a copper substrate with a relatively large curvature kink, present signs of TiC formation. This result might help explain the different experimental results mentioned above. (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