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

Jesper Kleis, Jeffrey Philip Greeley, N. A. Romero, V. A. Morozov, Hanne Falsig, Ask Hjorth Larsen, Jianmin Lu, Jens Jørgen Mortensen, M. Dułak, Kristian Sommer Thygesen, Jens Kehlet Nørskov, Karsten Wedel Jacobsen

Research output: Contribution to journalJournal articleResearchpeer-review


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 larger than ca. 560 atoms (2.7 nm). Below that critical size, finite-size effects can be observed, and we show those to be related to variations in the local atomic structure augmented by quantum size effects for the smallest clusters.
Original languageEnglish
JournalCatalysis Letters
Issue number8
Pages (from-to)1067-1071
Publication statusPublished - 2011


  • DFT
  • Nano-particle
  • Size effects


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