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
2025
Ultra-Low Atomic Diffusion Barrier on Two-Dimensional Materials: The Case of Pt on Epitaxial Graphene Journal Article
In: ACS Nano, vol. 19, no. 40, pp. 35921–35932, 2025, ISSN: 1936-086X.
2023
Pt : Ge Ratio as a Lever of Activity and Selectivity Control of Supported PtGe Clusters in Thermal Dehydrogenation Journal Article
In: Chemcatchem, 2023, ISSN: 1867-3880.
2013
Second-Row Transition- Metal Doping of (ZniSi) Journal Article
In: Computation, vol. 1, no. 3, pp. 31-45, 2013, (Jimenez-Izal, Elisa Matxain, Jon M. Piris, Mario Ugalde, Jesus M. Jimenez-Izal, Elisa/AAB-1990-2019; Matxain, Jon M./J-8184-2014; Ugalde, Jesus/M-2771-2014; Piris, Mario/E-7406-2010; Jimenez-Izal, ELISA/AAI-9021-2020 Matxain, Jon M./0000-0002-6342-0649; Ugalde, Jesus/0000-0001-8980-9751; Piris, Mario/0000-0003-0222-2953; Jimenez-Izal, Elisa/0000-0003-1127-2100 2079-3197).
2012
Self-assembling endohedrally doped CdS nanoclusters: new porous solid phases of CdS Journal Article
In: Physical Chemistry Chemical Physics, vol. 14, no. 27, pp. 9676-9682, 2012, ISSN: 1463-9076, (Jimenez-Izal, Elisa Matxain, Jon M. Piris, Mario Ugalde, Jesus M. Ugalde, Jesus/M-2771-2014; Jimenez-Izal, Elisa/AAB-1990-2019; Jimenez-Izal, ELISA/AAI-9021-2020; Matxain, Jon M./J-8184-2014; Piris, Mario/E-7406-2010 Ugalde, Jesus/0000-0001-8980-9751; Matxain, Jon M./0000-0002-6342-0649; Piris, Mario/0000-0003-0222-2953; Jimenez-Izal, Elisa/0000-0003-1127-2100 1463-9084).
2011
Thermal Stability of Endohedral First-Row Transition-Metal TM@ZniSi Structures Journal Article
In: Journal of Physical Chemistry C, vol. 115, no. 16, pp. 7829-7835, 2011, ISSN: 1932-7447, (Jimenez-Izal, Elisa Matxain, Jon M. Piris, Mario Ugalde, Jesus M. Jimenez-Izal, ELISA/AAI-9021-2020; Piris, Mario/E-7406-2010; Matxain, Jon M./J-8184-2014; Jimenez-Izal, Elisa/AAB-1990-2019; Ugalde, Jesus/M-2771-2014 Piris, Mario/0000-0003-0222-2953; Matxain, Jon M./0000-0002-6342-0649; Ugalde, Jesus/0000-0001-8980-9751; Jimenez-Izal, Elisa/0000-0003-1127-2100).
2010
Structure and Stability of the Endohedrally Doped (X@CdiSi)(i=4,9,12,15,16)(q=0,+/- 1) Journal Article
In: Journal of Physical Chemistry C, vol. 114, no. 6, pp. 2476-2483, 2010, ISSN: 1932-7447, (Jimenez-Izal, Elisa Matxain, Jon M. Piris, Mario Ugalde, Jesus M. Jimenez-Izal, ELISA/AAI-9021-2020; Matxain, Jon M./J-8184-2014; Ugalde, Jesus/M-2771-2014; Piris, Mario/E-7406-2010; Jimenez-Izal, Elisa/AAB-1990-2019 Matxain, Jon M./0000-0002-6342-0649; Ugalde, Jesus/0000-0001-8980-9751; Piris, Mario/0000-0003-0222-2953; Jimenez-Izal, Elisa/0000-0003-1127-2100 1932-7455).
2009
Sandwich Complexes of the Metalloaromatic eta(3)-Al3R3 Ligand Journal Article
In: Journal of the American Chemical Society, vol. 131, no. 20, pp. 6949-+, 2009, ISSN: 0002-7863, (Mercero, Jose M. Piris, Mario Matxain, Jon M. Lopez, Xabier Ugalde, Jesus M. Ugalde, Jesus/M-2771-2014; Lopez, Xabier/G-5690-2015; Matxain, Jon M./J-8184-2014; Piris, Mario/E-7406-2010; Mercero, Jose/E-6828-2010 Ugalde, Jesus/0000-0001-8980-9751; Lopez, Xabier/0000-0002-2711-3588; Matxain, Jon M./0000-0002-6342-0649; Piris, Mario/0000-0003-0222-2953; Mercero, Jose/0000-0003-4857-6685).