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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.)

Chemically Tunable Properties of Graphene Covered Simultaneously with Hydroxyl and Epoxy Groups

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Autor(es):
Guilhon, I. [1, 2, 3] ; Bechstedt, F. [2, 3] ; Botti, Silvana [2, 3] ; Marques, M. [1] ; Teles, L. K. [1]
Número total de Autores: 5
Afiliação do(s) autor(es):
[1] Inst Tecnol Aeronaut, Grp Mat Semicond & Nanotecnol, DCTA, BR-12228900 Sao Jose Dos Campos - Brazil
[2] Friedrich Schiller Univ, Inst Festkorpertheorie & Opt, Max Wien Pl 1, D-07743 Jena - Germany
[3] ETSF, Max Wien Pl 1, D-07743 Jena - Germany
Número total de Afiliações: 3
Tipo de documento: Artigo Científico
Fonte: Journal of Physical Chemistry C; v. 121, n. 49, p. 27603-27611, DEC 14 2017.
Citações Web of Science: 2
Resumo

We investigate the chemically tunable properties of understoichiometric graphene oxide as a function of the growth temperature and the amount of hydroxyl and epoxy groups adsorbed on graphene. The structural disorder is modeled within a statistical approach based on a cluster expansion. A set of 308 cluster symmetry classes is investigated with ab initio calculations based on density functional theory. A complete scenario of energetics and phase stability is developed, yielding insight into the structure and electronic properties of graphene oxide. Our results show that the tendency to agglomeration of oxygen-containing groups is independent of their relative proportion and indicate the favorable formation of a unique oxygen-rich phase with both groups. Structural and electronic properties are predicted for the whole range of chemical compositions. The optical properties of oxygen-rich phases are also discussed in detail for different growth conditions. (AU)

Processo FAPESP: 12/50738-3 - Estudo de pontos quânticos através de cálculos de primeiros princípios
Beneficiário:Ronaldo Rodrigues Pelá
Linha de fomento: Auxílio à Pesquisa - Regular