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Computer Simulations of Nanomaterials

Our Research Interest

    Atomistic modelling of nanomaterials: metal clusters, nanoparticles, Carbon nanotubes, nanowires.

  • Develpment of simulation techniques: Grand Canonical Langevin Dynamics, Semiempirical Potentials for molecules-metals.

Recent Studies:

Recent Publications (2009-2011)

  1. Nanoalloying in real time. A high resolution STEM and computer simulation study. M. M. Mariscal, A. Mayoral, J. A. Olmos-Asar, C. Magen, S. Mejía-Rosales, E. Pérez-Tijerina, M. José Yacamán. Nanoscale (2011) in press.
  2. Growth mechanism of nanoparticles; Theoretical calculations and experimental results. M. M. Mariscal, J. Velázquez-Salazar and M. José-Yacaman. CrystEngComm (2011) in press.
  3. Properties of Rotating Nanoalloys formed by cluster Collision: A Computer Simulation Study, S. A. Paz, E. P. M. Leiva, J. Jellinek and M. M. Mariscal, J. Chem. Phys(2011) [doi:10.1063/1.3556530].
  4. Development of a semiempirical potential for simulations of thiol-gold interfaces. Application to thiol-protected gold nanoparticles. J. A. Olmos-Asar, A. Rapallo and M. M. Mariscal, Phys. Chem. Chem. Phys. (2011) doi:10.1039/C0CP02921A.
  5. Planar gold nanoclusters showing pentagonal atomic arrays revealed by aberration-corrected scanning transmission electron microscopy, A. Mayoral, D. A. Blom, M. M. Mariscal, C. Gutierrez-Wing, J. Aspiazu, M. J-Yacamán, Chem. Commun., (2010), 2010, 46, 8758-8760. - Virtual Journal of Nanoscale Science & Technology (2010) Vol. 22 Issue 22
  6. The Co-Au interface in bimetallic nanoparticles: A high resolution STEM study.A. Mayoral, S. Mejía-Rosales, M. M. Mariscal, E. Pérez-Tijerina and M. José-Yacamán,Nanoscale 2 (2010) 2647-2651.
  7. A synthesis route of gold nanoparticles without using a reducing agent, C. Vargas-Hernandez, M. M. Mariscal and M. J. Yacaman, App. Phys. Lett. 96 (2010) 213115
  8. On the atomic structure of thiol protected gold nanoparticles. A combined experimental and theoretical study. M. M. Mariscal, J. A. Olmos-Asar, C. Gutierrez-Wing, A. Mayoral and M. J. Yacaman, Phys. Chem. Chem. Phys. (2010), 12, 11785-11790
  9. Computer simulation of the reversible electrochemical catalyst promoter doser.M. I. Rojas, M. M. Mariscal, E. P. M. Leiva Electrochimica Acta, 55 (2010) 8673–8679.
  10. Theoretical Studies of Preparation of Core-Shell Nanoparticles by Electrochemical Metal Deposition. O. A. Oviedo, M. M. Mariscal, E. P. M. Leiva.Electrochimica Acta 55 (2010) 8244–8251
  11. On the Occurrence of Stable and Metastable States in Metallic Core-shell Nanoparticles O. A. Oviedo, M. M. Mariscal E. P. M. Leiva. Phys. Chem. Chem. Phys. 12 (2010) 4580 – 4589
  12. The behavior of single-molecule junctions predicted by atomistic simulations J. A. Olmos Asar, E. P. M. Leiva and M. M. Mariscal, Electrochem. Comm. 11 (2009) 987. (Pub.: Elsevier)
  13. Stochastic model for spontaneous formation of molecular wires J. A. Olmos Asar, M. M. Mariscal and E. P. M. Leiva, Electrochim. Acta. 54 (2009) 2977.
  14. On the structural and mechanical properties of Fe-filled carbon nanotubes – A computer simulation approach G. Soldano and M. M. Mariscal, Nanotechnology 20(2009) 165705 (Pub.: IOP)