Functionalization of zigzag graphene nanoribbon with DNA nucleobases-A DFT study

Janani Kumar; Karthik Peramaiya; Neppolian Bernaurdshaw; John Thiruvadigal David

doi:10.1016/j.apsusc.2019.143667

Functionalization of zigzag graphene nanoribbon with DNA nucleobases-A DFT study

Janani Kumar, Karthik Peramaiya, Neppolian Bernaurdshaw, John Thiruvadigal David^*

^*Corresponding author for this work

Catalysis Research Center

Research output: Contribution to journal › Article › peer-review

7 Scopus citations

Abstract

The density functional theory (DFT) calculations on the chemical functionalization of zigzag graphene nanoribbon (ZGNR) with DNA (Deoxyribonucleic acid) nucleobases were carried out using the local density approximation (DFT-LDA). The binding energies, charge transfer, equilibrium geometries and band gap variations of bare ZGNR (b-ZGNR) and nucleobase functionalized ZGNR (nb-ZGNR), were examined at an electron temperature of 300 K. The functionalization of ZGNR with nucleobases adenine (Anb-ZGNR) and cytosine (Cnb-ZGNR) reveals a significant structural deformation compared to bare ZGNR(b-ZGNR).Our findings suggest that functionalization at the edge of ZGNR is effective in tuning its electronic and structural properties through significant enhancement of dipole moment, reduction in %s character and structural asymmetry, thereby suggesting the possibilities of using functionalized ZGNR as nanocarriers in biomedical applications.

Original language	English (US)
Article number	143667
Journal	Applied Surface Science
Volume	496
DOIs	https://doi.org/10.1016/j.apsusc.2019.143667
State	Published - Dec 1 2019

Bibliographical note

Funding Information:
The authors gratefully acknowledge the financial support for this work by the DST-FIST, Government of India (Ref. No. SR/FST/PSI-155/2010). The authors sincerely thank Ms. J. Meribah Jasmine and Mr. A. Aadhityan, Research Scholars, Department of Physics and Nanotechnology, SRMIST for their valuable support. The manuscript was written through contributions of all authors. All authors have given approval to the final version of the manuscript. The authors declare no conflict of interest.

Funding Information:
The authors gratefully acknowledge the financial support for this work by the DST-FIST, Government of India (Ref. No. SR/FST/PSI-155/2010 ). The authors sincerely thank Ms. J. Meribah Jasmine and Mr. A. Aadhityan, Research Scholars, Department of Physics and Nanotechnology, SRMIST for their valuable support.

Publisher Copyright:
© 2019 Elsevier B.V.

Keywords

Band gap
Binding energy
Charge transfer
Nucleobases
Zigzag graphene nanoribbon

ASJC Scopus subject areas

Chemistry(all)
Condensed Matter Physics
Physics and Astronomy(all)
Surfaces and Interfaces
Surfaces, Coatings and Films

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10.1016/j.apsusc.2019.143667

Cite this

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title = "Functionalization of zigzag graphene nanoribbon with DNA nucleobases-A DFT study",

abstract = "The density functional theory (DFT) calculations on the chemical functionalization of zigzag graphene nanoribbon (ZGNR) with DNA (Deoxyribonucleic acid) nucleobases were carried out using the local density approximation (DFT-LDA). The binding energies, charge transfer, equilibrium geometries and band gap variations of bare ZGNR (b-ZGNR) and nucleobase functionalized ZGNR (nb-ZGNR), were examined at an electron temperature of 300 K. The functionalization of ZGNR with nucleobases adenine (Anb-ZGNR) and cytosine (Cnb-ZGNR) reveals a significant structural deformation compared to bare ZGNR(b-ZGNR).Our findings suggest that functionalization at the edge of ZGNR is effective in tuning its electronic and structural properties through significant enhancement of dipole moment, reduction in %s character and structural asymmetry, thereby suggesting the possibilities of using functionalized ZGNR as nanocarriers in biomedical applications.",

keywords = "Band gap, Binding energy, Charge transfer, Nucleobases, Zigzag graphene nanoribbon",

author = "Janani Kumar and Karthik Peramaiya and Neppolian Bernaurdshaw and David, {John Thiruvadigal}",

note = "Funding Information: The authors gratefully acknowledge the financial support for this work by the DST-FIST, Government of India (Ref. No. SR/FST/PSI-155/2010). The authors sincerely thank Ms. J. Meribah Jasmine and Mr. A. Aadhityan, Research Scholars, Department of Physics and Nanotechnology, SRMIST for their valuable support. The manuscript was written through contributions of all authors. All authors have given approval to the final version of the manuscript. The authors declare no conflict of interest. Funding Information: The authors gratefully acknowledge the financial support for this work by the DST-FIST, Government of India (Ref. No. SR/FST/PSI-155/2010 ). The authors sincerely thank Ms. J. Meribah Jasmine and Mr. A. Aadhityan, Research Scholars, Department of Physics and Nanotechnology, SRMIST for their valuable support. Publisher Copyright: {\textcopyright} 2019 Elsevier B.V.",

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AU - David, John Thiruvadigal

N1 - Funding Information: The authors gratefully acknowledge the financial support for this work by the DST-FIST, Government of India (Ref. No. SR/FST/PSI-155/2010). The authors sincerely thank Ms. J. Meribah Jasmine and Mr. A. Aadhityan, Research Scholars, Department of Physics and Nanotechnology, SRMIST for their valuable support. The manuscript was written through contributions of all authors. All authors have given approval to the final version of the manuscript. The authors declare no conflict of interest. Funding Information: The authors gratefully acknowledge the financial support for this work by the DST-FIST, Government of India (Ref. No. SR/FST/PSI-155/2010 ). The authors sincerely thank Ms. J. Meribah Jasmine and Mr. A. Aadhityan, Research Scholars, Department of Physics and Nanotechnology, SRMIST for their valuable support. Publisher Copyright: © 2019 Elsevier B.V.

PY - 2019/12/1

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N2 - The density functional theory (DFT) calculations on the chemical functionalization of zigzag graphene nanoribbon (ZGNR) with DNA (Deoxyribonucleic acid) nucleobases were carried out using the local density approximation (DFT-LDA). The binding energies, charge transfer, equilibrium geometries and band gap variations of bare ZGNR (b-ZGNR) and nucleobase functionalized ZGNR (nb-ZGNR), were examined at an electron temperature of 300 K. The functionalization of ZGNR with nucleobases adenine (Anb-ZGNR) and cytosine (Cnb-ZGNR) reveals a significant structural deformation compared to bare ZGNR(b-ZGNR).Our findings suggest that functionalization at the edge of ZGNR is effective in tuning its electronic and structural properties through significant enhancement of dipole moment, reduction in %s character and structural asymmetry, thereby suggesting the possibilities of using functionalized ZGNR as nanocarriers in biomedical applications.

AB - The density functional theory (DFT) calculations on the chemical functionalization of zigzag graphene nanoribbon (ZGNR) with DNA (Deoxyribonucleic acid) nucleobases were carried out using the local density approximation (DFT-LDA). The binding energies, charge transfer, equilibrium geometries and band gap variations of bare ZGNR (b-ZGNR) and nucleobase functionalized ZGNR (nb-ZGNR), were examined at an electron temperature of 300 K. The functionalization of ZGNR with nucleobases adenine (Anb-ZGNR) and cytosine (Cnb-ZGNR) reveals a significant structural deformation compared to bare ZGNR(b-ZGNR).Our findings suggest that functionalization at the edge of ZGNR is effective in tuning its electronic and structural properties through significant enhancement of dipole moment, reduction in %s character and structural asymmetry, thereby suggesting the possibilities of using functionalized ZGNR as nanocarriers in biomedical applications.

KW - Band gap

KW - Binding energy

KW - Charge transfer

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Functionalization of zigzag graphene nanoribbon with DNA nucleobases-A DFT study

Abstract

Bibliographical note

Keywords

ASJC Scopus subject areas

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