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Journal of Nanoparticle Research

, Volume 12, Issue 8, pp 3003–3018 | Cite as

Simulation of silicon nanoparticles stabilized by hydrogen at high temperatures

  • Alexander Y. Galashev
Research Paper

Abstract

The stability of different silicon nanoparticles are investigated at a high temperature. The temperature dependence of the physicochemical properties of 60- and 73-atom silicon nanoparticles are investigated using the molecular dynamics method. The 73-atom particles have a crystal structure, a random atomic packing, and a packing formed by inserting a 13-atom icosahedron into a 60-atom fullerene. They are surrounded by a “coat” from 60 atoms of hydrogen. The nanoassembled particle at the presence of a hydrogen “coat” has the most stable number (close to four) of Si–Si bonds per atom. The structure and kinetic properties of a hollow single-layer fullerene-structured Si60 cluster are considered in the temperature range 10 K ≤ T ≤ 1760 K. Five series of calculations are conducted, with a simulation of several media inside and outside the Si60 cluster, specifically, the vacuum and interior spaces filled with 30 and 60 hydrogen atoms with and without the exterior hydrogen environment of 60 atoms. Fullerene surrounded by a hydrogen “coat” and containing 60 hydrogen atoms in the interior space has a higher stability. Such cluster has smaller self-diffusion coefficients at high temperatures. The fullerene stabilized with hydrogen is stable to the formation of linear atomic chains up to the temperatures 270-280 K.

Keywords

Cluster Fullerene Hydrogen Nanoparticle Silicon Structure Thermal stability Molecular dynamics Modeling and simulation 

Notes

Acknowledgements

This study was supported by the Presidium of the Ural Division of the Russian Academy of Sciences within the framework of the Integration Project of the Ural Division-Far East Division of the Russian Academy of Sciences.

References

  1. Berendsen HJC, Postma JPM, van Gunsteren WF, DiNola A, Haak JR (1984) Molecular dynamics with coupling to an external bath. J Chem Phys 81:3684–3990CrossRefADSGoogle Scholar
  2. Biswas P, Hamman DR (1987) New classical models for silicon structural energies. Phys Rev B 36:6434–6445CrossRefADSGoogle Scholar
  3. Endo RK, Fujihara Y, Susa M (2003/2007) Calculation of density and heat capacity of silicon by molecular dynamics simulation. High Temp High Press 35/36: 505–511Google Scholar
  4. Ferraro MB (2007) Prediction of structures and related properties of silicon clusters. J Comp Meth Sci Eng 7:195–217Google Scholar
  5. Galashev AE, Polukhin VA, Izmodenov IA, Rakhmanova OR (2007) Molecular dynamics simulation of the physicochemical properties of silicon nanoparticles containing 73 atoms. Glass Phys Chem 33:86–95CrossRefGoogle Scholar
  6. Hawa T, Zachariah MR (2004) Internal pressure and surface tension of bare and hydrogen coated silicon nanoparticles. J Chem Phys 121:9043–9049CrossRefADSPubMedGoogle Scholar
  7. Hirschman KD, Tsybeskov L, Duttagupta SP, Fauchet PM (1996) Silicon-based visible light-emitting devices integrated into microelectronic circuits. Nature (Lond) 384:338–341CrossRefADSGoogle Scholar
  8. Hiura H, Miyazaki T, Kanayama T (2001) Formation of metal-encapsulating Si cage clusters. Phys Rev Lett 86:1733–1736CrossRefADSPubMedGoogle Scholar
  9. Ho KM, Shvartsburg AA, Pan B, Lu Z-Y, Wang CZ, Wacher JG, Fye JL, Jarrold MF (1998) Structures of medium-sized silicon clusters. Nature (Lond) 392:582–583CrossRefADSGoogle Scholar
  10. Honea EC, Ogura A, Peale DR, Felix C, Murray CA, Raghavachari K, Sprenger WO (1999) Structures and coalescence behavior of size-selected silicon nanoclusters studied by surface-plasmon-polariton enhanced Raman spectroscopy. J Chem Phys 110:12161–12171CrossRefADSGoogle Scholar
  11. Khokhlov AF, Mashm AI, Khokhlov DA (1998a) New allotropic form of silicon. Pis’ma Zh EkspTeor Fiz 67:646–649Google Scholar
  12. Khokhlov AF, Mashm AI, Khokhlov DA (1998b) New allotropic form of silicon. JETP Lett 67:675–678CrossRefADSGoogle Scholar
  13. Kohen D, Tully JC, Stillinger FH (1998) Modeling the interaction of hydrogen with silicon surfaces. Surf Sci 397:225–236CrossRefADSGoogle Scholar
  14. Kwon I, Biswas R, Soukoulis CM (1992) Molecular-dynamics simulations of defect formation in hydrogenated amorphous silicon. Phys Rev B 45:3332–3339CrossRefADSGoogle Scholar
  15. Li BX, Cao PL (2000) Stable structures for Si20 clusters. Phys Rev A 62: 023201 (1–5)Google Scholar
  16. Li B-X, Cao P-L (2001) Distorted cage structures of Sin (n = 20, 24, 26, 28, 30, 32) clusters. J. Phys 13:10865–10872Google Scholar
  17. Li B-X, Caoa P-L, Songa B, Yea Z-Z (2003) Stability of neutral and charged Si50 cage and stacked structure and in comparison with Si60 structures. J Mol Sruct 620:189–196Google Scholar
  18. Mousseau N, Lewis LJ (1991) Dynamical models of hydrogenated amorphous silicon. Phys Rev B 43:9810–9817CrossRefADSGoogle Scholar
  19. Ohara M, Koyasu K, Nakajima A, Kaya K (2003) Geometric and electronic structures of metal (M)-doped silicon clusters (M = Ti, Hf, Mo and W). Chem Phys Lett 371:490–497CrossRefADSGoogle Scholar
  20. Rechtsteiner GA, Hampe O, Jarrold MF (2001) Synthesis and temperature-dependence of hydrogen-terminated silicon clusters. J Phys Chem B 105:4188–4194CrossRefGoogle Scholar
  21. Résibois P, De Leener M (1977) Classical kinetic theory of fluids. Interscience, New YorkGoogle Scholar
  22. Shelykh AI, Smirnov BI, Smirnov IA, de Arellano-Lopez AR, Martinez-Fernandez J, Varela-Faria FM (2006a) Coefficient of linear expansion of the biomorphous composite SiC/Si. Fiz Tverd Tela 48:202–203Google Scholar
  23. Shelykh AI, Smirnov BI, Smirnov IA, de Arellano-Lopez AR, Martinez-Fernandez J, Varela-Faria FM (2006b) Coefficient of linear expansion of the biomorphous composite SiC/Si. Phys Solid State 48:216–217CrossRefADSGoogle Scholar
  24. Stillinger FH, Weber TS (1985) Computer simulation of local order in condensed phases of silicon. Phys Rev B 31:5262–5271CrossRefADSGoogle Scholar
  25. Sun Q, Wang Q, Jena P, Yu JZ, Kawazoe Y (2003) Geometry and energetics of Si60 isomers. Sci Tech Adv Mat 4:361–365CrossRefGoogle Scholar
  26. Tersoff J (1988) New empirical approach for the structural and energy of covalent systems. Phys Rev B 37:6991–7000CrossRefADSGoogle Scholar
  27. Tersoff J (1989) Modeling solid-state chemistry: interatomic potentials for multicomponent systems. Phys Rev B 39:5566–5568CrossRefADSGoogle Scholar
  28. Watanabe M, Adachi M, Morishita T, Higuchi K, Kobatake H, Fukuyama H (2007) Does supercooled liquid Si have a density maximum? Roy Soc Chem Faraday Discuss 136:279–286CrossRefGoogle Scholar
  29. Yin MT, Cohen ML (1982) Theory of static structural properties, crystal stability, and phase transformations: application to Si and Ge. Phys Rev B 26:5668–5687CrossRefADSGoogle Scholar
  30. Yoo S, Zeng XC, Zhu X, Bai J (2003) Possible lowest-energy geometry of silicon clusters Si21 and Si25. J Am Chem Soc 125:13318–13319CrossRefPubMedGoogle Scholar
  31. Yu B, Meyyappan M (2006) Nanotechnology: role in emerging nanoelectronics. Solid-State Electron 50:536–544CrossRefADSGoogle Scholar

Copyright information

© Springer Science+Business Media B.V. 2010

Authors and Affiliations

  1. 1.Ural Division, Institute of Industrial EcologyRussian Academy of SciencesYekaterinburgRussia

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