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J Nanosci Nanotechnol. 2020 Apr 1;20(4):2603-2610. doi: 10.1166/jnn.2020.17305.

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

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


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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