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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.)

Thermodynamic, electronic, and optical properties of graphene oxide: A statistical ab initio approach

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Autor(es):
Guilhon, I. ; Bechstedt, F. ; Botti, Silvana ; Marques, M. ; Teles, L. K.
Número total de Autores: 5
Tipo de documento: Artigo Científico
Fonte: Physical Review B; v. 95, n. 24 JUN 23 2017.
Citações Web of Science: 10
Resumo

We study the incomplete oxidation of graphene or reduction of graphene oxide for hydroxyl and epoxy oxidant groups. While in wet oxidation hydroxyl groups are favorable, in a drier environment an oxygen atom can bridge two neighboring carbon atoms. We model composition variations and structural disorder within a statistical theory, the generalized quasichemical approximation, combined with density functional theory calculations of the local atomic geometries. A generalization of the statistical approach is developed to account for the antiparallel orientation of hydroxyl groups and a fourfold coordination of C atoms. The theoretical framework enables a thermodynamic treatment of graphene oxide as a function of oxygen content, allowing us to derive temperature-composition phase diagrams and investigate possible clustering and segregation. The resulting geometries, local and average electronic structures, and optical absorption spectra are discussed and compared with available experimental data. (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