New two-dimensional zinc oxide nanosheets: Properties, stability, and interconversion

Autor(es)

Fabris, Guilherme S. L. ^{[1, 2]} ; Marana, Naiara L. ^[1] ; Laranjeira, Jose A. S. ^[1] ; Longo, Elson ^[3] ; Sambrano, Julio R. ^[1]

Afiliação do(s) autor(es)

^[1] Sao Paulo State Univ, UNESP, Modeling & Mol Simulat Grp, Bauru, SP - Brazil

^[2] Univ Fed Rio Grande do Norte, Mat Sci & Engn Postgrad Program, Natal, RN - Brazil

^[3] Univ Fed Sao Carlos, Chem Inst CDMF, Sao Carlos, SP - Brazil

• Tipo de documento: Artigo Científico
• Fonte: Materials Letters; v. 275, SEP 15 2020.
• Citações Web of Science: 0

Resumo

For the first time, 2D symmetric hydrogenated zinc oxide (H-gZnO) and inorganic graphenylene-like zinc oxide (IGP-ZnO) nanosheets have been proposed computationally. Both nanosheets show be stable, and they retain the semiconducting properties. A van der Waals interaction between the hydrogen atoms on H-gZnO is found. It was theoretically demonstrated that the dehydrogenation of H-gZnO leads to spontaneously convert to the IGP-ZnO. The structural differences between 2D nanosheets can lead to different applications. This theoretical prediction is open to experimentalists and other theoreticians for further studies. (C) 2020 Elsevier B.V. All rights reserved. (AU)

• Processo FAPESP: 19/08928-9 - Modelagem e Simulações da Funcionalização de Nanotubos Porosos Inorgânicos
• Beneficiário: Julio Ricardo Sambrano
• Linha de fomento: Auxílio à Pesquisa - Regular
• Processo FAPESP: 13/07296-2 - CDMF - Centro de Desenvolvimento de Materiais Funcionais
• Beneficiário: Elson Longo da Silva
• Linha de fomento: Auxílio à Pesquisa - Centros de Pesquisa, Inovação e Difusão - CEPIDs
• Processo FAPESP: 19/12430-6 - Estudo computacional das propriedades de nanotubos multiwalled puros e funcionalizados
• Beneficiário: Naiara Letícia Marana
• Linha de fomento: Bolsas no Exterior - Estágio de Pesquisa - Pós-Doutorado