Determinação da constante de rede do Grafeno usando DFT

Daiane Fabricio Santos, jhones W S Lima, Joacir Soares Andrade, Ícaro J M Moura, Regis Marques

DOI: 10.14209/sbrt.2024.1571032900

Evento: XLII Simpósio Brasileiro de Telecomunicações e Processamento de Sinais (SBrT2024)

Keywords: Grafeno DFT materiais bidimensionais quantum espresso

Abstract

The expectations of technological development in telecommunications promoted by the peculiar properties of two-dimensional materials add impetus to the effort to study their properties and their manufacturing. In this work, the two-dimensional material graphene was studied, which attracted a lot of attention when it was isolated in 2004, as it was believed that this would be impossible. Using first principles computational methods, Density Functional Theory, the lattice constant of this material was calculated and the value obtained was 2.472 Å. This value is compatible with those obtained in the literature within a relative deviation range of less than 1%.

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