КИСЛОРОДНЫЙ ЭФФЕКТ В КАТАЛИТИЧЕСКОМ СИНТЕЗЕ ЭНДОЭДРАЛЬНЫХ КАРБИНОВ
В последние годы карбин, являющийся одной из новых углеродных наноструктур, стал предметом многочисленных
исследований в области современных нанотехнологий из-за его необычных физических свойств. Хотя карбин был
успешно синтезирован различными методами, механизмы исходно-зависимого каталитического синтеза эндоэдрального
карбина до сих пор полностью не изучены. В этой работе, основанной на моделировании, был исследован синтез
эндоэдрального карбина в присутствии никелевого катализатора Ni 5 внутри двустенных углеродных нанотрубок
(5,5)@(10,10) из радикалов C и CO. В частности, результаты показали образование длинной углеродной цепи за счет
внедрения атомов С в модельную систему Ni 5 @(5,5)@(10,10). Однако в случае радикала СО рост углеродной цепи
прекращается за счет окисления кластера никеля атомами кислорода после зарождения карбиновой цепи. Полученные
результаты сравнивались с имеющимися теоретическими, модельными и экспериментальными результатами. Это
исследование дает полезную информацию о синтезе новых углеродных наноструктур, особенно наноустройств на
основе карбина для нанотехнологий завтрашнего дня.
1. S. Kotrechko et al., Mechanical Properties of Carbyne: Experiment and Simulations, Nanoscale Res Lett 2015, 10, 24.
2. R. J. Lagow et al., Synthesis of Linear Acetylenic Carbon: The “Sp” Carbon Allotrope, Science 1995, 267, 362.
3. Milani et al., Charge Transfer and Vibrational Structure of Sp-Hybridized Carbon Atomic Wires Probed by Surface
Enhanced Raman Spectroscopy, J. Phys. Chem. C 2011, 115, 12836
4. Görling, Orbital- and State-Dependent Functionals in Density-Functional Theory, J. Chem. Phys. 2005, 123, 062203
5. L. Lou et al., Fullerene Nanotubes in Electric Fields, Phys. Rev. B 1995, 52, 1429.
6. L. Ravagnan et al., Effect of Axial Torsion on Sp Carbon Atomic Wires, Phys Rev Lett 2009, 102, 245502
7. L. Ravagnan et al., Effect of Axial Torsion on Sp Carbon Atomic Wires, Phys Rev Lett 2009, 102, 245502.
8. E. Cinquanta et al., Vibrational Characterization of Dinaphthylpolyynes: A Model System for the Study of End-Capped Sp
Carbon Chains, J. Chem. Phys. 2011, 135, 194501.
9. A. G. Rinzler et al., Unraveling Nanotubes: Field Emission from an Atomic Wire, Science 1995, 269, 1550.
10. M. Liu et al., Carbyne from First Principles: Chain of C Atoms, a Nanorod or a Nanorope, ACS Nano 2013, 7, 10075.
11. M. Wang et al., Ballistic Thermal Transport in Carbyne and Cumulene with Micron-Scale Spectral Acoustic Phonon Mean
Free Path, Sci Rep 2015, 5, 18122.
12. Y. Prazdnikov, Prospects of Carbyne Applications in Microelectronics, Journal of Modern Physics 2010, 02,.
13. T. de Boer et al., Electronic Properties of Carbyne Chains: Experiment and Theory, J. Phys. Chem. C 2021, 125, 8268.
14. B. Pan et al., Carbyne with Finite Length: The One-Dimensional Sp Carbon, Science Advances 2015, 1, e1500857.
15. W. Boukhvalov et al., Atomic and Electronic Structures of Stable Linear Carbon Chains on Ag-Nanoparticles, Carbon
2018, 128, 296.
16. X. Zhao et al., Carbon Nanowire Made of a Long Linear Carbon Chain Inserted Inside a Multiwalled Carbon Nanotube,
Phys. Rev. Lett. 2003, 90, 187401.
17. N. F. Andrade et al., Linear Carbon Chains Encapsulated in Multiwall Carbon Nanotubes: Resonance Raman Spectroscopy
and Transmission Electron Microscopy Studies, Carbon 2015, 90, 172.
18. W. Q. Neves et al., Effects of Pressure on the Structural and Electronic Properties of Linear Carbon Chains Encapsulated in
Double Wall Carbon Nanotubes, Carbon 2018, 133, 446.
19. M. Kijima et al., Electrochemical Synthesis of Carbyne Catalyzed by Nickel Complex, Synthetic Metals 1995, 71, 1837.
20. E. Kano et al., Direct Observation of Pt-Terminating Carbyne on Graphene, Carbon 2014, 80, 382.
21. Q. Sun et al., Bottom-Up Synthesis of Metalated Carbyne, J. Am. Chem. Soc. 2016, 138, 1106.
22. C. Jin et al., Deriving Carbon Atomic Chains from Graphene, Phys. Rev. Lett. 2009, 102, 205501.
23. N. F. Andrade et al., Linear Carbon Chains Encapsulated in Multiwall Carbon Nanotubes: Resonance Raman Spectroscopy
and Transmission Electron Microscopy Studies, Carbon 2015, 90, 172.
24. V. Scuderi et al., Direct Observation of the Formation of Linear C Chain/Carbon Nanotube Hybrid Systems, Carbon 2009,
47, 2134.
25. C. S. Casari et al., Low-Frequency Modes in the Raman Spectrum of $sptext{ensuremath{-}}s{p}^{2}$ Nanostructured
Carbon, Phys. Rev. B 2008, 77, 195444.
26. L. Shi et al., Confined Linear Carbon Chains as a Route to Bulk Carbyne, Nature Mater 2016, 15, 6.
27. S. Toma et al., Bulk Synthesis of Linear Carbon Chains Confined inside Single-Wall Carbon Nanotubes by Vacuum
Discharge, SURF INTERFACE ANAL 2019, 51, 131.
28. C. Zhao et al., Growth of Linear Carbon Chains inside Thin Double-Wall Carbon Nanotubes, J. Phys. Chem. C 2011, 115,
13166.
29. M. Shao et al., A Unique Ruthenium Carbyne Complex: A Highly Thermo-Endurable Catalyst for Olefin Metathesis,
Advanced Synthesis & Catalysis 2012, 354, 2743.
30. M. Kijima et al., A Novel Approach for Synthesis of Carbyne by Electroreductive Polymerization of Diiodoacetylene
Catalyzed by Ni Complex, Chem. Lett. 1994, 23, 2011.
31. U. Khalilov et al., Catalyzed Growth of Encapsulated Carbyne, Carbon 2019, 153, 1.
32. M. Brzhezinskaya et al., Controlled Modification of Polyvinylidene Fluoride as a Way for Carbyne Synthesis, Polymer
Degradation and Stability 2022, 203, 110054.
33. L. Fang et al., Large-Scale Synthesis of Polyynes with Commercial Laser Marking Technology, Chinese Phys. B 2022,.
34. W. A. Chalifoux et al., Synthesis of Polyynes to Model the Sp-Carbon Allotrope Carbyne, Nature Chem 2010, 2, 11.
35. T. Luo et al., Synthesis and Stockpile of Polyynes in Paraffin as Well as Extraction for Preparing Single-Walled Carbon
Nanowires (LLCCs@SWCNTs), Chemical Physics 2022, 563, 111688.
36. A. P. Thompson et al., LAMMPS - a Flexible Simulation Tool for Particle-Based Materials Modeling at the Atomic, Meso,
and Continuum Scales, Computer Physics Communications 2022, 271, 108171.
37. A. C. T. van Duin et al., ReaxFF: A Reactive Force Field for Hydrocarbons, J. Phys. Chem. A 2001, 105, 9396.
38. C. Zou et al., Molecular Dynamics Simulations of the Effects of Vacancies on Nickel Self-Diffusion, Oxygen Diffusion
and Oxidation Initiation in Nickel, Using the ReaxFF Reactive Force Field, Acta Materialia 2015, 83, 102.
39. G. Chen et al., Chemically Doped Double-Walled Carbon Nanotubes: Cylindrical Molecular Capacitors, Physical Review
Letters 2003, 90, 257403.
40. H. Berendsen et al., Molecular-Dynamics with Coupling to An External Bath, The Journal of Chemical Physics 1984, 81,
3684.
41. G. Bussi et al., Canonical Sampling Through Velocity Rescaling, The Journal of Chemical Physics 2007, 126, 014101.
42. U. Khalilov et al., Microscopic Mechanisms of Vertical Graphene and Carbon Nanotube Cap Nucleation from
Hydrocarbon Growth Precursors, Nanoscale 2014, 6, 9206.
43. U. Khalilov et al., Mechanisms of Selective Nanocarbon Synthesis inside Carbon Nanotubes, Carbon 2021, 171, 72.
44. Y.-H. Shin et al., Carbon Diffusion around the Edge Region of Nickel Nanoparticles, Appl. Phys. Lett. 2008, 92, 043103.
45. A. Timoshevskii et al., Atomic Structure and Mechanical Properties of Carbyne, Phys. Rev. B 2015, 91, 245434.
46. H. H. Madden et al., Interaction of Carbon Monoxide with (110) Nickel Surfaces, J. Chem. Phys. 1973, 58, 3401.
47. A. Bahl, Essentials of Physical Chemistry New Delhi, 2019, S Chand Publishing edition 28,.
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