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Effect of the Electric Field on DNA Bases as Pigments for Nanodevices: A First-Principles Study

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In this work we used Density Functional Theory to simulate the molecular electronics behavior of the nitrogenous bases of human DNA under electric field effects. The results can describe some internal effects in the use of DNA-based as photoconductor or semiconductor nanodevices. For this investigation, calculations were performed to predict structural deformations, HOMO and LUMO orbitals, and thermodynamic properties of each one of the following nitrogenous bases: adenine, thymine, guanine and cytosine. All the quantities were calculated as functions of the electric field. This analysis allows us to verify the influence of the electric field in the molecular geometry of nitrogenous bases, enabling us to determine that adenine, thymine and guanine are those bases most susceptible to presenting substantial deformations when DNA is submitted to the action of an external electric field, while the molecular structure of cytosine is highly resistant to this effect.
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Keywords: DFT; DNA Bases; Molecular Electronics; Molecular Structure; Nanodevices; Thermodynamics

Document Type: Research Article

Affiliations: 1: Laboratory of Preparation and Computation of Nanomaterials-LPCN, Federal University of Pará, C.P. 479, 66075-110, Belém, PA, Brazil 2: Department of Mechanical and Nuclear Engineering, Kansas State University, Manhattan, KS 66506, USA 3: Institute of Exact Sciences, Federal University of Southern and Southeastern Pará, CEP 68505-080, Marabá, PA, Brazil

Publication date: April 1, 2020

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  • Journal for Nanoscience and Nanotechnology (JNN) is an international and multidisciplinary peer-reviewed journal with a wide-ranging coverage, consolidating research activities in all areas of nanoscience and nanotechnology into a single and unique reference source. JNN is the first cross-disciplinary journal to publish original full research articles, rapid communications of important new scientific and technological findings, timely state-of-the-art reviews with author's photo and short biography, and current research news encompassing the fundamental and applied research in all disciplines of science, engineering and medicine.
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