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Number of results

Journal

2012 | 10 | 4 | 1028-1033

Article title

Molecular dynamics simulation study of the diamond D5 substructures

Content

Title variants

Languages of publication

EN

Abstracts

EN
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. [...]

Publisher

Journal

Year

Volume

10

Issue

4

Pages

1028-1033

Physical description

Dates

published
1 - 8 - 2012
online
29 - 5 - 2012

Contributors

author
  • Institute of Biochemistry and Biophysics, University of Tehran, P.O. Box 13145-1384, Tehran, Iran
author
  • Faculty of Chemistry and Chemical Engineering, “Babes-Bolyai” University, 400028, Cluj, Romania

References

  • [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) http://dx.doi.org/10.1007/978-1-4020-6020-5[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) http://dx.doi.org/10.4028/www.scientific.net/MSF.232.247[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) http://dx.doi.org/10.1201/9781420068184[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) http://dx.doi.org/10.1126/science.211.4482.575[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) http://dx.doi.org/10.1038/35024037[Crossref]
  • [13] M. Saito, Y. Miyamoto, Phys. Rev. Lett. 87, 035503 (2001) http://dx.doi.org/10.1103/PhysRevLett.87.035503[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) http://dx.doi.org/10.1002/chem.200501611[Crossref]
  • [15] H.E. Simmons, III, J.E. Maggio, Tetrahedron Lett. 22, 287 (1981) http://dx.doi.org/10.1016/0040-4039(81)80077-9[Crossref]
  • [16] L.A. Paquette, M. Vazeux, Tetrahedron Lett. 22, 291 (1981) http://dx.doi.org/10.1016/0040-4039(81)80078-0[Crossref]
  • [17] D. Gestmann, H. Pritzkow, D. Kuck, Liebigs Ann (Eng). 1349 (1996)
  • [18] D. Kuck, Chem. Rev. 106, 4885 (2006) http://dx.doi.org/10.1021/cr050546+[Crossref]
  • [19] S.J. Stuart, A.B. Tutein, J.A. Harrison, J. Chem. Phys. 112, 6472 (2000) http://dx.doi.org/10.1063/1.481208[Crossref]
  • [20] S. Plimpton, J. Comp. Phys. 117, 1 (1995) http://dx.doi.org/10.1006/jcph.1995.1039[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) http://dx.doi.org/10.1088/0953-8984/14/4/312[Crossref]
  • [22] D.W. Brenner, Phys. Stat. Sol. 217, 23 (2000) http://dx.doi.org/10.1002/(SICI)1521-3951(200001)217:1<23::AID-PSSB23>3.0.CO;2-N[Crossref]
  • [23] L. Verlet, Phys. Rev. 159, 98 (1967) http://dx.doi.org/10.1103/PhysRev.159.98[Crossref]
  • [24] L. Verlet, Phys. Rev. 165, 201 (1968) http://dx.doi.org/10.1103/PhysRev.165.201[Crossref]

Document Type

Publication order reference

Identifiers

YADDA identifier

bwmeta1.element.-psjd-doi-10_2478_s11532-012-0013-6
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