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

Publication: Research - peer-reviewJournal article – Annual report year: 2011

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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
Publication date2011
Volume141
Issue8
Pages1067-1071
ISSN1011-372X
DOIs
StatePublished
CitationsWeb of Science® Times Cited: 45

Keywords

  • DFT, Nano-particle, Size effects
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