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 1970 Volume: 5 Number: 2
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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