Finite Size Effects in Chemical Bonding: From Small Clusters to Solids

Authors
Jesper Kleis,
Jeff Greeley,
Nichols A. Romero,
Vitali A. Morozov,
Hanne Falsig,
Ask H. Larsen,
Jianmin Lu,
Jens J. Mortensen,
Marcin Dułak,
Kristian S. Thygesen,
Jens K. Nørskov,
Karsten W. Jacobsen
Year of publication
2011
Journal
Catalysis Letters
Issue
8
Volume
141
Starting page
1067
Ending page
1071
We address the fundamental question of which size a metallic nano-particle needs to have before its surface chemical properties can be considered to be those of a solid, rather than those of a large molecule. Calculations of adsorption energies for carbon monoxide and oxygen on a series of gold nanoparticles ranging from 13 to 1,415 atoms, or 0.8–3.7 nm, have been made possible by exploiting massively parallel computing on up to 32,768 cores on the Blue Gene/P computer at Argonne National Laboratory. We show that bulk surface properties are obtained for clusters
Keywords
nano-particle; size effects; dft; metal nanoparticles; gold clusters; oxidation; catalysis; chemistry; surfaces; atoms
Funding sources