Metal Nanolusters on Surfaces

As electronic and mechanical devices downscale, minor atomic-level surface deviations from ideal configurations can profoundly disrupt material performance and functionality. Achieving precise, atomic level knowledge of surface-mounted single atoms and nanoclusters is essential to understand how their properties change under working conditions and how their electronic structure can be tuned to maximize their performance and durability. However, these systems  are messy and often unpredictable. To probe and master the properties of metal nanoclusters on surfaces, we employ sophisticated computational modeling tools.

Selected Publications

Berti, Andrea; Bergua, Ramón M.; Mercero, Jose M.; Perco, Deborah; Lacovig, Paolo; Lizzit, Silvano; Jimenez-Izal, Elisa; Baraldi, Alessandro

Ultra-Low Atomic Diffusion Barrier on Two-Dimensional Materials: The Case of Pt on Epitaxial Graphene Journal Article

ACS Nano, 2025, 19(40), 35921--35932

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Ultra-Low Atomic Diffusion Barrier on Two-Dimensional Materials: The Case of Pt on Epitaxial Graphene

Poths, P.; Zandkarimi, B.; Alexandrova, A. N.; Jimenez-Izal, E.

Pt : Ge Ratio as a Lever of Activity and Selectivity Control of Supported PtGe Clusters in Thermal Dehydrogenation Journal Article

Chemcatchem, 2023

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Pt : Ge Ratio as a Lever of Activity and Selectivity Control of Supported PtGe Clusters in Thermal Dehydrogenation

Jimenez-Izal, E.; Matxain, J. M.; Piris, M.; Ugalde, J. M.

Second-Row Transition- Metal Doping of (ZniSi) Journal Article

Computation, 2013, 1(3), 31-45

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Jimenez-Izal, E.; Matxain, J. M.; Piris, M.; Ugalde, J. M.

Self-assembling endohedrally doped CdS nanoclusters: new porous solid phases of CdS Journal Article

Physical Chemistry Chemical Physics, 2012, 14(27), 9676-9682

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Jimenez-Izal, E.; Matxain, J. M.; Piris, M.; Ugalde, J. M.

Thermal Stability of Endohedral First-Row Transition-Metal TM@ZniSi Structures Journal Article

Journal of Physical Chemistry C, 2011, 115(16), 7829-7835

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Jimenez-Izal, E.; Matxain, J. M.; Piris, M.; Ugalde, J. M.

Structure and Stability of the Endohedrally Doped (X@CdiSi)(i=4,9,12,15,16)(q=0,+/- 1) Journal Article

Journal of Physical Chemistry C, 2010, 114(6), 2476-2483

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Mercero, J. M.; Piris, M.; Matxain, J. M.; Lopez, X.; Ugalde, J. M.

Sandwich Complexes of the Metalloaromatic eta(3)-Al3R3 Ligand Journal Article

Journal of the American Chemical Society, 2009, 131(20), 6949-+

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