Ultra Small Fluorine Carbon Nanoclusters by Density Functional Theory

Yelda Kadıoğlu

doi:10.38088/jise.899061

EN

Ultra Small Fluorine Carbon Nanoclusters by Density Functional Theory

Abstract

Density functional theory (DFT) calculations were performed in order to provide theoretical knowledge about fluorine-carbon alloy nanoclusters in this study. While fluorine atoms do not show a stable nanocluster formalism, carbon atom addition initiates the formation of FxCy nanoclusters by a strong F-C bonding mechanism. Single fluorine systems were the most favorable nanoclusters in FxCy alloys. FC2, FC3, FC4 nanoclusters were found to be minimum energy structures for three, four and five atoms respectively. The cohesive energy values of nanoclusters increase with the increasing number of carbon atoms in nanoclusters. Shape dependent magnetic moment was found in particular nanoclusters. The highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) energy gap (HLG) values of each stable cluster were also presented which provide information about chemical reactivity. The findings of this study can be a basis for fluorine-carbon alloy applications in nanotechnology.

Keywords

Thanks

The computational resources were provided by Scientific and Technological Research Council of Turkey (TUBITAK) ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure).

References

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Details

Primary Language

English

Subjects

-

Journal Section

Research Article

Authors

Yelda Kadıoğlu ^*
0000-0002-3138-5420
Türkiye

Publication Date

December 18, 2021

Submission Date

March 18, 2021

Acceptance Date

June 5, 2021

Published in Issue

Year 2021 Volume: 5 Number: 2

DOI

https://doi.org/10.38088/jise.899061

IZ

https://izlik.org/JA75TA23XA

Cite

RIS / Bibtex

APA

Kadıoğlu, Y. (2021). Ultra Small Fluorine Carbon Nanoclusters by Density Functional Theory. Journal of Innovative Science and Engineering, 5(2), 162-172. https://doi.org/10.38088/jise.899061

AMA

1.Kadıoğlu Y. Ultra Small Fluorine Carbon Nanoclusters by Density Functional Theory. JISE. 2021;5(2):162-172. doi:10.38088/jise.899061

Chicago

Kadıoğlu, Yelda. 2021. “Ultra Small Fluorine Carbon Nanoclusters by Density Functional Theory”. Journal of Innovative Science and Engineering 5 (2): 162-72. https://doi.org/10.38088/jise.899061.

EndNote

Kadıoğlu Y (December 1, 2021) Ultra Small Fluorine Carbon Nanoclusters by Density Functional Theory. Journal of Innovative Science and Engineering 5 2 162–172.

IEEE

[1]Y. Kadıoğlu, “Ultra Small Fluorine Carbon Nanoclusters by Density Functional Theory”, JISE, vol. 5, no. 2, pp. 162–172, Dec. 2021, doi: 10.38088/jise.899061.

ISNAD

Kadıoğlu, Yelda. “Ultra Small Fluorine Carbon Nanoclusters by Density Functional Theory”. Journal of Innovative Science and Engineering 5/2 (December 1, 2021): 162-172. https://doi.org/10.38088/jise.899061.

JAMA

1.Kadıoğlu Y. Ultra Small Fluorine Carbon Nanoclusters by Density Functional Theory. JISE. 2021;5:162–172.

MLA

Kadıoğlu, Yelda. “Ultra Small Fluorine Carbon Nanoclusters by Density Functional Theory”. Journal of Innovative Science and Engineering, vol. 5, no. 2, Dec. 2021, pp. 162-7, doi:10.38088/jise.899061.

Vancouver

1.Yelda Kadıoğlu. Ultra Small Fluorine Carbon Nanoclusters by Density Functional Theory. JISE. 2021 Dec. 1;5(2):162-7. doi:10.38088/jise.899061

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