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)- 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.
- Growth mechanism of nanoparticles; Theoretical calculations and experimental results. M. M. Mariscal, J. Velázquez-Salazar and M. José-Yacaman. CrystEngComm (2011) in press.
- 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].
- 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.
- 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
- 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.
- 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
- 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
- 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.
- 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
- 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
- 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)
- 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.
- 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)
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