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Prof. Marcelo M. Mariscal

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:

On the atomic structure of thiol-protected gold nanoparticles

Theoretical calculations using a new semiempirical potential, based on density functional theory and a bond-order Morse potential, are employed to simulate the adsorption process in a more realistic way. The simulation results reveal the formation of gold adatoms on the nanoparticle surface and high surface disorder due to the strong S–Au bond

Phys. Chem. Chem. Phys.12 (2010) 11785
Phys. Chem. Chem. Phys., (2011) in press


Atomistic Computer Simulations on the Generation of Bimetallic Nanoparticles

Computer simulations on the generation of bimetallic nanoparticles are presented in this work. Two different generation mechanisms are simulated: a) cluster-cluster collision by means of atom dynamics simulations; and b) nanoparticle growth from a previous seed through grand canonical Monte Carlo(gcMC) calculations.  When two metal nanoparticles collide, different structures are found: core/shell, alloyed and three-shell (A-B-A).  On the other hand, the growth mechanism at different chemical potentials by means of gcMC reveals the same results as atom dynamics collisions do.

Faraday Discussions, 136 (2008) 06
J. Chem. Phys., 123 (2005) 184505
J. Chem. Phys., 134 (2011) 094701

 On the structural and mechanical properties of Fe-filled carbon nanotubes

Structural and mechanical properties of single and multiwall carbon nanotubes filled with iron nanowires are studied using a recent parameterization of the modified embedded atom model. We have analyzed the effect of different crystal structures of iron (bcc and fcc) inside carbon nanotubes of different topographies. We have computed strain-energy vs. strain curves for pure systems: Fe nanowires, carbon and iron-filled carbon nanotubes. A noticeable difference is found when these monatomic systems are joined to form iron-capped nanowires and where multi-layers of graphite are added to the nanotubes.

Nanotechnology 20 (2009) 165705


Recent Publications


· Recent Advances in Nanoscience, editors: Marcelo M. Mariscal and Sergio A. Dassie, Research Signpost, Trivandrum - Kerala, India, ISBN: 978-81-308-0207-7 (2007)

Chapters in Books: 

· Computer Simulations of Electrochemical Low-dimensional metal phase formation, Marcelo M. Mariscal and E. P. M. Leiva in “Electrocrystallization in Nanotechnology”, ed. G. Staikov, Wiley-VCH, Weinheim, ISBN: 3-527-31515-2 (2006). 

Ph Thesis:

(Dr. Rer. Nat.) "Simulation of Electrochemical Nanostructures" Universität Ulm, Ulm – Germany (2004)

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1.    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].

2.    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.

3.    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. - Seleccionado por Virtual Journal of Nanoscale Science & Technology (2010) Vol. 22 Issue 22

4.    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.

5.    A synthesis route of gold nanoparticles without using a reducing agentC. Vargas-Hernandez, M. M. Mariscal and M. J. Yacaman, App. Phys. Lett96 (2010) 213115

6.    On the atomic structure of thiol protected gold nanoparticles. A combined experimental and theoretical studyM. M. Mariscal, J. A. Olmos-Asar, C. Gutierrez-Wing, A. Mayoral and M. J. Yacaman, Phys. Chem. Chem. Phys. (2010), 12, 11785-11790

7.    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.

8.    Theoretical Studies of Preparation of Core-Shell Nanoparticles by Electrochemical Metal Deposition. O. A. Oviedo, M. M. MariscalE. P. M. Leiva.Electrochimica Acta 55 (2010) 8244–8251

9.    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

10.  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)

11.  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.

12.  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)

13.  Diffusion mechanisms taking place at the early stages of cobalt deposition on Au(111) O. A. Oviedo, E. P. M. Leiva and M. M. Mariscal, J. Phys.: Condens. Matter 20 (2008) 265010 (Pub.: Institute of Physics)

14.  Thermodynamic considerations and computer simulations on the spontaneous formation of core-shell nanoparticles under electrochemical conditions. O. A. Oviedo, E. P. M. Leiva and M. M. Mariscal, Phys. Chem. Chem. Phys., 10 (2008) 3561,seleccionado como HOT-ARTICLE (Pub.: Royal Society of Chemistry)

15.  Computer simulation of the effective double layer occurring on a catalyst surface under electrochemical promotion conditions, E. P. M. Leiva, C. Vazquez, M. I. Rojas and M. M. Mariscal, Journal of Applied Electrochemistry 38 (2008) 1065, (Pub.: Springer)

16.  Atomistic Computer Simulations on the Generation of Bimetallic Nanoparticles,M. Mariscal, N. A. Oldani, S.A. Dassie and E.P.M. Leiva, Faraday Discussions, 136 (2008) 06. (Pub.: Royal Society of Chemistry)

17.  Computer simulation of electrochemical nanostructuring induced by supersaturation conditions M. Mariscal, S.A. Dassie and E.P.M. Leiva, Journal of Electroanalytical Chemistry, 607 (2007) 10 (Pub.: Elsevier)

18.  Computer simulation of the effective double layer occurring on a catalyst surface under electrochemical promotion conditionsE. P. M. Leiva, C. Vazquez, M. I. Rojas and M. M. Mariscal, OREPOC Proceedings book 10-13 (2007).

19.  The structure of electrodeposits – computer simulation study. - M. Mariscal, E.P.M. Leiva, K. Pötting and W. Schmickler, Applied Physics A. 87 (2007) 385. (Pub.: Springer)

20.  A new simulation model for electrochemical metal deposition- W. Schmickler, K. Pötting and M. Mariscal, Chemical Physics, 320 (2006) 149. (5° lugar en 25HotArticles)(Pub.: Elsevier)

21.  Collision as a way of forming bimetallic nanoclusters of various structures and chemical compositions- M. Mariscal, S.A. Dassie and E.P.M. Leiva, Journal of Chemical Physics, 123 (2005) 184505. (Pub:. American Institute of Physics)

22.  On the generation of metal clusters with the electrochemical scanning tunneling microscope - M. Del Pópolo, E. P Leiva, M. Mariscal, and W. Schmickler,Surface Science 597 (2005) 133. (Pub.: Elsevier)

23.  Effects of tip structure on the generation of metal clusters by an STM tip: a way to control the orientation on nanocristallites. - M. Mariscal, C. Narambuena, M. Del Pópolo, E. P Leiva, Nanotechnology 16 (2005) 974. (Pub.: Institute of Physics)

24.  On the surface properties of lead structures on Au (111), an atom dynamic approach – M. Mariscal and W. Schmickler, Journal of Electroanalytical Chemistry 582(2005) 64. (Pub.: Elsevier)

25.  Proton binding at clay surface in water M. Avena, M. Mariscal and C. De Pauli, Appied Clay Science 24 (2003) 3. (Pub.: Elsevier)

26.  The basis for the formation of stable metal clusters on an electrode surface - M.Del Pópolo, E.P Leiva, M. Mariscal, and W. Schmickler, Nanotechnology 14 (2003) 1009.(Pub.: Institute of Physics)

27.  A combinate experimental and theorical study of the generation of palladium clusters on Au(111) with a scanning tunnelling microscope - M. Del Pópolo, E.P. Leiva, H. Kleine, J. Meier, U. Stimming, M. Mariscal, and W. Schmickler, Electrochimica Acta 48 (2003) 1287.  (Pub.: Elsevier)

28.  Generation and stability of metal clusters generated with the EC-STM - M. Mariscal, M. Del Pópolo, E. P Leiva, and W. Schmickler, High Temperature Society of Japan, (2002) pp. 260-265 - ISBN: 0387-1096.

29.  Generation of palladium cluster on Au(111)- experiments and simulations - M. Del Pópolo, E. P Leiva, H. Kleine, J. Meier, U. Stimming, M. Mariscal, and W. Schmickler, Appied Physics Letters81, (2002)2635. (Pub:. American Institute of Physics)