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
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
Pt : Ge Ratio as a Lever of Activity and Selectivity Control of Supported PtGe Clusters in Thermal Dehydrogenation Journal Article
Chemcatchem, 2023
Second-Row Transition- Metal Doping of (ZniSi) Journal Article
Computation, 2013, 1(3), 31-45
Self-assembling endohedrally doped CdS nanoclusters: new porous solid phases of CdS Journal Article
Physical Chemistry Chemical Physics, 2012, 14(27), 9676-9682
Thermal Stability of Endohedral First-Row Transition-Metal TM@ZniSi Structures Journal Article
Journal of Physical Chemistry C, 2011, 115(16), 7829-7835
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
Sandwich Complexes of the Metalloaromatic eta(3)-Al3R3 Ligand Journal Article
Journal of the American Chemical Society, 2009, 131(20), 6949-+


