Calculation of Binding Energy in a Fragment of a Teflon Molecule Using Density Functional Theory

Moskalenko, S.S.; Melkozerova, Yu.A.; Gainullin, I.K.

doi:10.7868/S3034573125030126

PII

S30345731S1028096025030126-1

DOI

10.7868/S3034573125030126

Publication type

Article

Status

Published

Authors

S.S. Moskalenko

Affiliation: Lomonosov Moscow State University

Yu.A. Melkozerova

Affiliation: Lomonosov Moscow State University

I.K. Gainullin

Affiliation: Lomonosov Moscow State University

Volume/ Edition

Volume / Issue number 3

Pages

75-79

Abstract

To explain the increased yield of positive particles from the surface of a positively charged dielectric, a computer simulation was performed using the density functional theory. The model system was a fragment of a Teflon molecule (CF) in a vacuum. The binding energy of atoms in this system in the neutral state (without removing electrons from the system) was calculated, after which a similar calculation was performed for an ionized fragment of the Teflon molecule (with the removal of one electron from the system of atoms). The calculations showed that the energy of complete dissociation of one fragment of the Teflon molecule in the neutral state is 11.02 eV, which agrees with the experimental data with good accuracy. The binding energy in the ionized fragment of the molecule is 2.86 eV, while the Teflon molecule fragment dissociates into a neutrally charged fluorine atom and a positively charged CF fragment. In calculations taking into account the dipole moment of the Teflon molecule fragment, the binding energy value was equal to - 2.75 eV, the Teflon molecule fragment also dissociated into a neutral fluorine atom and a positively charged CF fragment. The obtained results may be the reason for the increased release of positive particles from the surface of a positively charged massive dielectric.

Keywords

энергия связи тефлон теория функционала плотности трехмерное моделирование

Date of publication

23.12.2025

Year of publication

2025

Number of purchasers

Views

References

1. Helium Ion Microscopy. / Ed. Hlawacek G., Golzahauser A. Springer International Publishing, 2016. P. 526. https://www.doi.org/10.1007/978-3-319-41990-9
2. Petrov Yu.V., Anikeva A.E., Vyvenko O.F. // Nucl. Instrum. Methods Phys. Res. B. 2018. V. 425. P. 11. https://www.doi.org/10.1016/j.nimb.2018.04.001
3. Ohya K., Yamanaka T., Takami D., Inai K. // Proc. SPIE. 2010. V. 7729. P. 146. https://www.doi.org/10.1117/12.853488
4. Rau E.I., Evstafeva E.N., Andrianov M.A. // Phys. Solid State. 2008. V. 50. P 621. https://www.doi.org/10.1134/S1063783408040057
5. Fakhfakh S., Jbara O., Belhaj M., Fakhfakh Z., Kallel A., Rau E.I. // Europ. Phys. J. Appl. Phys. 2003. V. 21. № 2. P. 137. https://www.doi.org/10.1051/epjap:2003001
6. Baragiola R.A., Shi M., Vidal R., Dukes C. // Phys. Rev. B. 1998. V. 58. № 19. P. 13212. https://www.doi.org/10.1103/PhysRevB.58.13212.
7. Shi J., Fama M., Teolis B., Baragiola R.A. // Nucl. Instrum. Methods Phys. Res. B. 2010. V. 268. № 19. P. 2888. https://www.doi.org/10.1016/j.nimb.2010.04.013
8. Yogev S., Levin J., Molotskii M., Schwarzman A., Avayu O., Rosenwaks Y. // J. Appl. Phys. 2008. V. 103. Iss. 6. P. 064107. https://www.doi.org/10.1063/1.2895194
9. Nagatomi T., Kuwayama T., Takai Y., Yoshino K., Morita Y., Kitayama M., Nishitani M. // Appl. Phys. Lett. 2008. V. 92. Iss. 8. P. 084104. https://www.doi.org/10.1063/1.2888957
10. Nagatomi T., Kuwayama T., Yoshino K., Takai Y., Morita Y., Nishitani M., Kitagawa M. // J. Appl. Phys. 2009. V. 106. Iss. 10. P. 104912. https://www.doi.org/10.1063/1.3259428
11. Ohya K. // J. Vacuum Sci. Technol. B. 2014. V. 32. Iss. 6. P. 06FC01. https://www.doi.org/10.1116/1.4896337
12. Minnebaev K.F., Rau E.I., Tatarintsev A.A. // Phys. Solid State. 2019. V. 61. P. 1013. https://www.doi.org/10.1134/S1063783419060118
13. Rau E.I., Tatarintsev A.A., Zykova E.Yu. Markovets (Ozerova) K.E., Minnebaev K.F. // Vacuum. 2020. V. 177. P. 109373. https://www.doi.org/10.1016/j.vacuum.2020.109373
14. Зыкова Е.Ю., Иешкин А.Е., Миннебаев К.Ф., Озерова К.Е., Орликовская Н.Г., Рау Э.И., Татаринцев А.А. // Вестник Московского университета. Серия 3. Физика. Астрономия. 2023. № 2. https://www.doi.org/10.55959/MSU0579-9392.78.2320302
15. Kohn W., Sham L.J. // Phys. Rev. 1965. V. 140. № 4A. P. A1133. https://www.doi.org/10.1103/PhysRev.140.A1133
16. Gainullin I.K. // Phys. Rev. A. 2017. V. 95. № 5. P. 052705. https://www.doi.org/10.1103/PhysRevA.95.052705
17. Gainullin I.K. // Computer Phys. Comm. 2017. V. 210. P. 72. https://www.doi.org/10.1016/j.cpc.2016.09.021
18. Goldberg A., Yarovsky I. // Phys. Rev. B. 2007. V. 75. № 19. P. 195403. https://www.doi.org/10.1103/PhysRevB.75.195403
19. Lininger C.N., Gauthier J.A., Li W.-L., Rossomme E., Welborn V.V., Lin Z., Head-Gordon T., Head-Gordon M., Bell A.T. // Phys. Chem. Chem. Phys. 2021. V. 23. № 15. P. 9394. https://www.doi.org/10.1039/D0CP03821K
20. Ciufo R.A., Han S., Floto M.E., Eichler J.E., Henkelman G., Mullins C.B. // Phys. Chem. Chem. Phys. 2020. V. 22. № 27. P. 15281. https://www.doi.org/10.1039/D0CP02410D
21. Liao X., Lu R., Xia L., Wang Z., Zhao Y. // Energy Environmental Mater. 2022. V. five. № 1. P. 157. https://www.doi.org/10.1002/eem2.12204
22. Løvvik O.M. // Surf. Sci. 2005. V. 583. № 1. P. 100. https://www.doi.org/10.1016/j.susc.2005.03.028
23. Москаленко С.С., Мелкозерова Ю.А., Иешкин А.Е., Гайнуллин И.К. // Вестник Московского университета. Серия 3. Физика. Астрономия. 2024. № 3. С. 6 https://www.doi.org/10.55959/MSU0579-9392.79.2430303.
24. Мелкозерова Ю.А., Гайнуллин И.К. // Вестник Московского университета. Серия 3. Физика. Астрономия. 2023. № 4. С. 115. https://www.doi.org/10.55959/MSU0579-9392.79.2340504
25. Москаленко С.С., Гайнуллин И.К. // Поверхность. Рентген., синхротр. и нейтрон. исслед. 2023. №1. C. 103. https://www.doi.org/10.31857/S1028096022110152
26. Hildenbrand D.L. // Chem. Phys. Lett. 1975. V. 32. № 3. P. 523. https://www.doi.org/10.1016/0009-2614 (75)85231-6
27. Sigmund P. // Nucl. Instrum. Methods Phys. Res. B. 1987. V. 27. № 1. P. 1. https://www.doi.org/10.1016/0168-583X (87)90004-8

GOST	Gainullin I., Melkozerova Y., Moskalenko S. Calculation of Binding Energy in a Fragment of a Teflon Molecule Using Density Functional Theory // Journal of Surface Investigation. X-Ray, Synchrotron and Neutron Techniques. – 2025. – Issue number 3 C. 75-79 . URL: https://surfaceras.ru/s30345731s1028096025030126-1/?version_id=119299. DOI: 10.7868/S3034573125030126
MLA	Gainullin, I.K, Melkozerova, Yu.A, Moskalenko, S.S "Calculation of Binding Energy in a Fragment of a Teflon Molecule Using Density Functional Theory." Journal of Surface Investigation. X-Ray, Synchrotron and Neutron Techniques. 3 (2025).:75-79. DOI: 10.7868/S3034573125030126
APA	Gainullin I., Melkozerova Y., Moskalenko S. (2025). Calculation of Binding Energy in a Fragment of a Teflon Molecule Using Density Functional Theory. Journal of Surface Investigation. X-Ray, Synchrotron and Neutron Techniques. no. 3, pp.75-79 DOI: 10.7868/S3034573125030126

RAS PhysicsПоверхность. Рентгеновские, синхротронные и нейтронные исследования Journal of Surface Investigation. X-Ray, Synchrotron and Neutron Techniques

Calculation of Binding Energy in a Fragment of a Teflon Molecule Using Density Functional Theory

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RAS PhysicsПоверхность. Рентгеновские, синхротронные и нейтронные исследования Journal of Surface Investigation. X-Ray, Synchrotron and Neutron Techniques

Calculation of Binding Energy in a Fragment of a Teflon Molecule Using Density Functional Theory

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