Advertisement

Structural Chemistry

, Volume 23, Issue 3, pp 717–722 | Cite as

On molecular dynamics of the diamond D5 seeds

  • Beata Szefler
  • Mircea V. Diudea
Original Research

Abstract

Diamond D5 is a hyperdiamond with the rings being mostly pentagonal and built up on the frame of mtn structure, appearing in clathrate hydrates of type II. As the seed of D5, the centrohexaquinane C17 was proposed (Diudea, Stud Univ Babes-Bolyai Chem 55(4):11–17, 2010). In this article, we study the molecular dynamics MD of four structures based on C17 skeleton, as all carbon or partly oxygenated derivatives. The results are discussed in terms of structural stability as given by DFT calculations as well as by the stable fluctuations of root mean square deviations and total, potential and kinetic energies provided by MD calculations.

Keywords

Diamond D5 Centrohexaquinane HF DFT Molecular dynamics 

Notes

Acknowledgments

The authors acknowledge to Professor Davide E. Proserpio, Universita’ degli Studi di Milano, for helping in classifying the networks; many thanks are addressed to the referees for their valuable and pertinent suggestions in improving this article.

References

  1. 1.
    Diudea MV (2010) Nanomolecules and nanostructures—polynomials and indices. University of Kragujevac, KragujevacGoogle Scholar
  2. 2.
    Diudea MV, Nagy CL (2007) Periodic nanostructures. Springer, DordrechtCrossRefGoogle Scholar
  3. 3.
    Diudea MV (ed) (2005) Nanostructures, novel architecture. NOVA, New YorkGoogle Scholar
  4. 4.
    Decarli PS, Jamieson JC (1961) Formation of diamond by explosive shock. Science 133:1821–1822CrossRefGoogle Scholar
  5. 5.
    Aleksenskiǐ AE, Baǐdakova MV, Vul AY, Davydov VY, Pevtsova YA (1997) Diamond–graphite phase transition in ultradisperse-diamond clusters. Phys Solid State 39:1007–1015CrossRefGoogle Scholar
  6. 6.
    Osawa E (2007) Recent progress and perspectives in single-digit nanodiamond. Diamond Relat Mater 16:2018–2022CrossRefGoogle Scholar
  7. 7.
    Osawa E (2008) Monodisperse single nanodiamond particulates. Pure Appl Chem 80:1365–1379CrossRefGoogle Scholar
  8. 8.
    Williams OA, Douhéret O, Daenen M, Haenen K, Osawa E, Takahashi M (2007) Enhanced diamond nucleation on monodispersed nanocrystalline diamond. Chem Phys Lett 445:255–258CrossRefGoogle Scholar
  9. 9.
    Dubrovinskaia N, Dub S, Dubrovinsky L (2006) Superior wear resistance of aggregated diamond nanorods. Nano Lett 6:824–826CrossRefGoogle Scholar
  10. 10.
    Khachatryan AK, Aloyan SG, May PW, Sargsyan R, Khachatryan VA, Baghdasaryan VS (2008) Graphite-to-diamond transformation induced by ultrasound cavitation diamond. Relat Mater 17:931–936CrossRefGoogle Scholar
  11. 11.
    Frondel C, Marvin UB, Lonsdaleite (1967) A hexagonal polymorph of diamond. Nature 214:587–589CrossRefGoogle Scholar
  12. 12.
    Diudea MV, Bende A, Janežič D (2010) Omega polynomial in diamond-like networks. Fuller Nanotub Carbon Nanostruct 18:236–243CrossRefGoogle Scholar
  13. 13.
    Hyde ST, Keeffe MO, Proserpio DM (2008) A short history of an elusive yet ubiquitous structure in chemistry, materials, and mathematics. Angew Chem Int Ed 47:7996–8000CrossRefGoogle Scholar
  14. 14.
    Diudea MV, Ilić A (2011) All-pentagonal face multi tori. J Comput Theor Nanosci 8:736–739CrossRefGoogle Scholar
  15. 15.
    Diudea MV, Petitjean M (2008) Symmetry in multi tori. Symmetry Culture Sci 19(4):285–305Google Scholar
  16. 16.
    Gund P, Gund TM (1981) How many rings can share a quaternary atom? J Am Chem Soc 103:4458–4465CrossRefGoogle Scholar
  17. 17.
    Paquette LA, Vazeux M (1981) Threefold transannular epoxide cyclization: synthesis of a heterocyclic C17-hexaquinane. Tetrahedron Lett 22:291–294CrossRefGoogle Scholar
  18. 18.
    Kuck D (1984) A facile route to benzoannelated centrotriquinanes. Angew Chem Intl Ed Eng 23:508–509CrossRefGoogle Scholar
  19. 19.
    Kuck D, Schuster A, Paisdor B, Gestmann D (1995) Benzoannelated centropolyquinanes. Part 21. Centrohexaindane: three complementary syntheses of the highest member of the centropolyindane family. J Chem Soc Perkin Trans 6:721–732CrossRefGoogle Scholar
  20. 20.
    Kuck D (2006) Three-dimensional hydrocarbon cores based on multiply fused cyclopentane and indane units: centropolyindanes. Chem Rev 106:4885–4925CrossRefGoogle Scholar
  21. 21.
    Diudea MV (2010) Diamond D5, a novel allotrope of carbon. Stud Univ Babes-Bolyai Chem 55(4):11–17Google Scholar
  22. 22.
    Delgado-Friedrichs O, Foster MD, O’Keeffe M, Proserpio DM, Treacy MMJ, Yaghi OM (2005) J Solid State Chem 178:2533–2554CrossRefGoogle Scholar
  23. 23.
    Blase X, Benedek G, Bernasconi M (2010) Structural, mechanical and supraconducting properties of clathrates. In: Colombo L, Fasolino A (eds) Computer-based modeling of novel carbon systems and their properties. Beyond nanotubes, Chap 6. Springer, pp 171–206Google Scholar
  24. 24.
    Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Scalmani G, Barone V, Mennucci B, Petersson GA, Nakatsuji H, Caricato M, Li X, Hratchian HP, Izmaylov AF, Bloino J, Zheng G, Sonnenberg JL, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Vreven T, Montgomery JA, Peralta JE, Ogliaro F, Bearpark M, Heyd JJ, Brothers E, Kudin KN, Staroverov VN, Kobayashi R, Normand J, Raghavachari K, Rendell A, Burant JC, Iyengar SS, Tomasi J, Cossi M, Rega N, Millam NJ, Klene M, Knox JE, Cross JB, Bakken V, Adamo C, Jaramillo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski JW, Martin RL, Morokuma K, Zakrzewski VG, Voth GA, Salvador P, Dannenberg JJ, Dapprich S, Daniels AD, Farkas Ö, Foresman JB, Ortiz JV, Cioslowski J, Fox DJ (2009) Gaussian 09, revision A.1. Gaussian Inc, WallingfordGoogle Scholar
  25. 25.
    Case DA, Cheatham TE III, Darden T, Gohlke H, Luo R, Merz KM, Onufriev A Jr, Simmerling C, Wang B, Woods R (2005) J Comput Chem 26:1668–1688CrossRefGoogle Scholar
  26. 26.
    Wang J, Cieplak P, Kollman PA (2000) J Comput Chem 21:1049CrossRefGoogle Scholar
  27. 27.
    Wang J, Wolf RM, Caldwell JW, Kollamn PA, Case DA (2004) J Comput Chem 25:1157CrossRefGoogle Scholar

Copyright information

© Springer Science+Business Media, LLC 2011

Authors and Affiliations

  1. 1.Department of Physical Chemistry, Collegium MedicumNicolaus Copernicus UniversityBydgoszczPoland
  2. 2.Faculty of Chemistry and Chemical EngineeringBabes-Bolyai UniversityCluj-NapocaRomania

Personalised recommendations