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Detection of nucleobases on borophene nanosheet: A DFT investigation.
Sabokdast, Shirin; Horri, Ashkan; Azar, Yavar T; Momeni, Maryam; Tavakoli, Mohammad Bagher.
Afiliação
  • Sabokdast S; Department of Electrical Engineering, Arak Branch, Islamic Azad University, Arak, Iran.
  • Horri A; Department of Electrical Engineering, Arak Branch, Islamic Azad University, Arak, Iran. Electronic address: a-horri@iau-arak.ac.ir.
  • Azar YT; Physics and Accelerators Research School, Nuclear Science and Technology Research Institute (NSTRI), Tehran, Iran.
  • Momeni M; Department of Electrical Engineering, Faculty of Engineering, Arak University, Arak, Iran.
  • Tavakoli MB; Department of Electrical Engineering, Arak Branch, Islamic Azad University, Arak, Iran.
Bioelectrochemistry ; 138: 107721, 2021 Apr.
Article em En | MEDLINE | ID: mdl-33360587
In this paper, we present a computational study investigating the electronic properties of DNA nucleobases (Adenine, Guanine, Cytosine and Thymine) on χ3 borophene using a combination of density functional theory (DFT) and non-equilibrium Green's function (NEGF) formalism.The adsorption energy, equilibrium distance, net charge of transfer, and density of states (DOSs) are obtained at different molecule orientations and selective positions.The most stable geometries of DNA molecules on χ3 borophene are also determined.By using (NEGF) formalism, the electronic transmission and electrical current are calculated separately as a function of applied bias voltage for each nucleobase. We find that attaching this molecule to borophene changes the electrical conductivity.Results indicate the strong potential of borophene in adsorption of the DNA molecules, meaning this two-dimensional material could be a suitable candidate for future DNA sequencing devices.
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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Timina / Boro / Adenina / Citosina / Teoria da Densidade Funcional / Guanina Tipo de estudo: Diagnostic_studies Idioma: En Revista: Bioelectrochemistry Assunto da revista: BIOQUIMICA Ano de publicação: 2021 Tipo de documento: Article País de afiliação: Irã País de publicação: Holanda

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Timina / Boro / Adenina / Citosina / Teoria da Densidade Funcional / Guanina Tipo de estudo: Diagnostic_studies Idioma: En Revista: Bioelectrochemistry Assunto da revista: BIOQUIMICA Ano de publicação: 2021 Tipo de documento: Article País de afiliação: Irã País de publicação: Holanda