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

被引：1

作者：

Neto, Abel F. G. ^{[1
,2
,3
]}

Ramos, Tiago R. R. ^{[1
]}

Sousa, Brunna S. M. ^{[1
]}

Sena, Rodrigo C. ^{[1
]}

Chen, James ^{[4
]}

Andrade-Filho, T. ^{[5
]}

Neto, Antonio M. J. C. ^{[1
,2
,3
]}

机构：

[1] Fed Univ Para, LPCN, CP 479, BR-66075110 Belem, PA, Brazil

[2] State Univ Para, Post Grad Program Nat Resources Engn Amazon PRODE, BR-66050540 Belem, PA, Brazil

[3] State Univ Para, ITEC, BR-66050540 Belem, PA, Brazil

[4] Kansas State Univ, Dept Mech & Nucl Engn, Manhattan, KS 66506 USA

[5] Fed Univ Southern & Southeastern Para, Inst Exact Sci, BR-68505080 Maraba, PA, Brazil

来源：

JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY | 2020年 / 20卷 / 04期

关键词：

Nanodevices; DNA Bases; Molecular Electronics; Molecular Structure; Thermodynamics; DFT; MOLECULAR-DYNAMICS; CARBON NANOTUBE; PROTON-TRANSFER; TEMPERATURE;

D O I：

10.1166/jnn.2020.17305

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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.

引用

页码：2603 / 2610

页数：8

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