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Number of results
2012 | 10 | 4 | 1028-1033
Article title

Molecular dynamics simulation study of the diamond D5 substructures

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Diamond D5 is the name proposed by Diudea for hyper-diamonds having their rings mostly pentagonal. Within D5, in crystallographic terms: the mtn structure, known in clathrates of type II, several substructures can be defined. In the present work, the structural stability of such intermediates/fragments appearing in the construction/destruction of D5 net was investigated using molecular dynamics simulation. Calculations were performed using an empirical many-body potential energy function for hydrocarbons. It has been found that, at normal temperature, the hexagonal hyper-rings are more stable while at higher temperature, the pentagonal ones are relatively more resistant against heat treatment. [...]
Physical description
1 - 8 - 2012
29 - 5 - 2012
  • Institute of Biochemistry and Biophysics, University of Tehran, P.O. Box 13145-1384, Tehran, Iran
  • Faculty of Chemistry and Chemical Engineering, “Babes-Bolyai” University, 400028, Cluj, Romania
  • [1] M.S. Dresselhaus, G. Dresselhaus, P.C. Eklund, Science of Fullerens and Carbon Nanotubes (Academic Press, New York, 1996)
  • [2] M.V. Diudea, Cs.L. Nagy, Periodic Nanostructures (Springer, Netherlands, 2007)[Crossref]
  • [3] B.F. Pan, D.X. Cuiị, P. Xu, T. Huang, Q. Li, R. He, F. Gao, J. Biomed. Pharmaceut. Eng. 1, 13 (2007)
  • [4] M.V. Diudea, Studia Univ. Babes-Bolyai, Chemia 55, 11 (2010)
  • [5] S.V. Sarantseva, O.I. Bolshakova, S.I. Timoshenko, A.A. Kolobov, A.L. Schwarzman, Bull. Experim. Biol. Med. 150, 402 (2010)
  • [6] G. Benedek, L. Colombo, Mater. Sci. Forum 232, 247 (1996)[Crossref]
  • [7] X. Blase, G. Benedek, M. Bernasconi, In: L. Colombo, A. Fasolino (Eds.), Computer-based modeling of novel carbon systems and their properties. Beyond nanotubes (Springer, London, 2010)
  • [8] T. Aste, D. Weaire, The pursuit of perfect packing, 2nd edition (Taylor and Francis, London, 2008)[Crossref]
  • [9] M. Dutour Sikirić, O. Delgado-Friedrichs, M. Deza, Acta Cryst. A66, 602 (2010)
  • [10] M.V. Diudea, Cs.L. Nagy, A. Ilić, In: M.V. Putz (Ed.), Carbon Bonding and Structures, (Springer, London, 2011)
  • [11] L.A. Paquette, D.W. Balogh, R. Usha, D. Kountz, G.G. Christoph, Science 211, 575 (1981)[Crossref]
  • [12] H. Prinzbach, A. Weiler, P. Landenberger, F. Wahl, J. Wörth, L.T. Scott, M. Gelmont, D. Olevano, B. von Issendorff, Nature 407, 60 (2000)[Crossref]
  • [13] M. Saito, Y. Miyamoto, Phys. Rev. Lett. 87, 035503 (2001)[Crossref]
  • [14] H. Prinzbach, F. Wahl, A. Weiler, P. Landenberger, J. Wörth, L.T. Scott, M. Gelmont, D. Olevano, F. Sommer, B. von Issendorff, Chem. Eur. J. 12, 6268 (2006)[Crossref]
  • [15] H.E. Simmons, III, J.E. Maggio, Tetrahedron Lett. 22, 287 (1981)[Crossref]
  • [16] L.A. Paquette, M. Vazeux, Tetrahedron Lett. 22, 291 (1981)[Crossref]
  • [17] D. Gestmann, H. Pritzkow, D. Kuck, Liebigs Ann (Eng). 1349 (1996)
  • [18] D. Kuck, Chem. Rev. 106, 4885 (2006)[Crossref]
  • [19] S.J. Stuart, A.B. Tutein, J.A. Harrison, J. Chem. Phys. 112, 6472 (2000)[Crossref]
  • [20] S. Plimpton, J. Comp. Phys. 117, 1 (1995)[Crossref]
  • [21] D.W. Brenner, O.A. Shenderova, J.A. Harrison, S.J. Stuart, B. Ni, S.B. Sinnott, J. Phys. Condens. Matter 14, 783 (2002)[Crossref]
  • [22] D.W. Brenner, Phys. Stat. Sol. 217, 23 (2000)<23::AID-PSSB23>3.0.CO;2-N[Crossref]
  • [23] L. Verlet, Phys. Rev. 159, 98 (1967)[Crossref]
  • [24] L. Verlet, Phys. Rev. 165, 201 (1968)[Crossref]
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