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(Referência obtida automaticamente do Web of Science, por meio da informação sobre o financiamento pela FAPESP e o número do processo correspondente, incluída na publicação pelos autores.)

Graphene-Titanium Interfaces from Molecular Dynamics Simulations

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Autor(es):
Fonseca, Alexandre F. [1] ; Liang, Tao [2] ; Zhang, Difan [3, 2] ; Choudhary, Kamal [3] ; Phillpot, Simon R. [3] ; Sinnott, Susan B. [2]
Número total de Autores: 6
Afiliação do(s) autor(es):
[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
Número total de Afiliações: 3
Tipo de documento: Artigo Científico
Fonte: ACS APPLIED MATERIALS & INTERFACES; v. 9, n. 38, p. 33288-33297, SEP 27 2017.
Citações Web of Science: 4
Resumo

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)

Processo FAPESP: 16/00023-9 - Simulação e modelagem de nanoestruturas e materiais nanoestruturados
Beneficiário:Alexandre Fontes da Fonseca
Linha de fomento: Auxílio à Pesquisa - Regular