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

Autor:	Hanne Falsig, Jeffrey Greeley, Karsten Wedel Jacobsen, Jianmin Lu, Ask Hjorth Larsen, Vitali Morozov, Jens K. Nørskov, Nichols A. Romero, Jesper Kleis, Marcin Dulak, Kristian Sommer Thygesen, Jens Jørgen Mortensen
Rok vydání:	2011
Předmět:	Chemistry Nanoparticle General Chemistry Catalysis Metal chemistry.chemical_compound Adsorption Chemical bond Computational chemistry Chemical physics visual_art visual_art.visual_art_medium Molecule Massively parallel Carbon monoxide
Zdroj:	Catalysis Letters. 141:1067-1071
ISSN:	1572-879X 1011-372X
Popis:	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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::0c419f9244e941ee9a4a6f81a5ebd68c https://doi.org/10.1007/s10562-011-0632-0 Zobrazit plný text záznamu Plný text ve formátu PDF