FULLEREN C₆₀ SIRTIDA NIKEL ATOMINING MIGRATSIYASINI KOMPYUTERDA MODELLASHTIRISH
Qabul qilingan: 2026-05-26
Nashr etilgan: 2026-06-06
Annotatsiya
Ushbu maqolada C₆₀ fulleren yuzasida nikel atomining migratsiyasini o'rganishda kompyuter modellashtirish usullarini qo'llash ko'rib chiqiladi. Asosiy e'tibor nikel atomining haroratga bog'liq harakatini molekulyar dinamika modellashtirishga, uning uglerod ramkasi bilan o'zaro ta'sirini tahlil qilishga va natijada olingan hisoblash ma'lumotlarini qayta ishlashga qaratilgan. Ixtisoslashgan dasturiy ta'minotdan foydalanish bizga turli haroratlarda nanosistemaning xatti-harakatlarini baholash va fulleren yuzasida atom migratsiyasi sodir bo'ladigan sharoitlarni aniqlash imkonini beradi. Olingan natijalar nanomateriallar, hisoblash fizikasi va amaliy axborot texnologiyalari sohalarida qo'llanilishi mumkin.
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Adabiyotlar ro'yxati
-
Neyts, E. C., Bogaerts. Formation of endohedral Ni@ C60 and exohedral Ni-C60 metallofullerene complexes by simulated ion implantation. Carbon 47, 3177–3184 (2009). DOI:10.1016/j.carbon.2008.12.023
-
Lebedeva, I. V., Knizhnik, A. A., Popov, A. M., & Potapkin, B. V. Ni-assisted transformation of graphene flakes to fullerenes: molecular dynamics study. J. Phys. Chem. C 116, 7374–7385 (2012). DOI: 10.1021/jp212080n
-
U.K. Makhmanov, A.M. Kokhkharov, S.A. Bakhramov, S.A. Esanov. Synthesis of fullerene C60 nanotubes in the volume of an evaporating drop of colloidal solution // Romanian Journal of Physics, 2022, Vol. 67, No. 1-2, pp. 601 (1-9).
-
Verkhovtsev, A. V., Schramm, S., & Solov’yov, A. V. Molecular dynamics study of the stability of a carbon nanotube atop a catalytic nickel nanoparticle. J. Phys. Chem. C 118, 16521–16529 (2014). DOI: 10.1021/jp503729v
-
Haghgoo, S. & Nekoei, A.-R. Metal oxide (including NiO) adsorption on fullerene C₆₀: a DFT study. RSC Advances 11, 17377–17390 (2021). DOI: 10.1039/D1RA02251B
-
Sehrish Sarfaraz et al., Metallofullerenes as Robust Single-Atom Catalysts for Adsorption and Dissociation of Hydrogen Molecules: A Density Functional Study, ACS Omega 8 (39) (2023) 36493–36505. doi:10.1021/acsomega.3c05477
-
Apriati, Y. N., Nugraheni, A. D., & Sholihun, S. Interaction of small molecules with fullerene C₆₀: DFT study of adsorption energy. Materials Science Forum 1066, 135–143 (2022). DOI: 10.4028/p-ea93gt
-
Aziz, M. T., Gill, W. A., Khosa, M. K., Jamil, S., & Janjua, M. R. S. A. Adsorption of molecular H₂ on a fullerene (C₆₀) surface: combined DFT and MD study. RSC Advances 14, 36546–36556 (2024). DOI: 10.1039/D4RA06171C
-
Sandia National Laboratories, Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS), 2023, https://www.lammps.org/
-
W.G. Hoover, “Canonical dynamics: Equilibrium phase-space distributions”, Physical Review A, 31, 1695 (1985). https://doi.org/10.1103/PhysRevA.31.1695
-
I.Urolov, F.Umarov, I.Yadgarov, G.Rakhmanov, Kh.Jabborov. Computer Simulation of Adsorption of C60 Fullerene Molecule on Reconstructed Si(100) Surface // No. 2 (2024): East European Journal of Physics. P.256-262. DOI: https://doi.org/10.26565/2312-4334-2024-2-25
-
Xueming Yang, Sihan Wu, Jiangxin Xu, Bingyang Cao, Albert C. To // Spurious heat conduction behavior of finite-size graphene nanoribbon under extreme uniaxial strain caused by the AIREBO potential. Physica E: Low-dimensional Systems and Nanostructures. Volume 96, February 2018, Pages 46-53. https://doi.org/10.1016/j.physe.2017.10.006
-
Poletaev G.M., Zorya I.V., Rakitin R.Yu., Iliina M.A. Interatomic potentials for de scribing impurity atoms of light elements in fcc metals // Mater. Phys. Mech. 2019. V. 42(4). P. 380–388. http://dx.doi.org/10.18720/MPM.4242019_2
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