Abstract: Interatomic distances in metal nanoparticles are reduced from their values in the bulk. We studied computationally how this size-dependent geometry change (from the bulk) relates to the size-dependence of other properties of large metal clusters, including their reactivity. For this purpose, using an all-electron scalarrelativistic density-functional approach, we calculated structures and binding energies for the example of CO adsorption on 3-fold hollow sites at the center of (111) facets of cuboctahedral nanoscale clusters Pdn (n ) 55-260). The average nearest-neighbor Pd-Pd distance of optimized structures is 4-7 pm (2-3%) shorter than the extrapolated limit of the lateral distance within an infinite (111) surface. In consequence, the energy of CO adsorption on a cluster of ∼100 atoms is ∼15 kJ mol-1 smaller than the extrapolated limit. On the basis of these results, we suggest a strategy for modeling particles of larger size, e.g. of 1000 atoms and more, with the help of smaller model particles of up to ∼300 atoms where one keeps the core of a model cluster fixed at the bulk structure and restricts the structure optimization to the outermost shell of cluster atoms.

Cite: Yudanov I.V. , Metzner M. , Genest A. , Rösch N.
Size-Dependence of Adsorption Properties of Metal Nanoparticles: A Density Functional Study on Palladium Nanoclusters
The Journal of Physical Chemistry C. 2008. V.112. N51. P.20269-20275. DOI: 10.1021/jp8075673 WOS Scopus РИНЦ ANCAN OpenAlex

Dates:

Submitted:	Aug 25, 2008
Published online:	Dec 4, 2008
Published print:	Dec 25, 2008

Identifiers:

Web of science:	WOS:000261835000030
Scopus:	2-s2.0-61349103695
Elibrary:	13588384
Chemical Abstracts:	2008:1461112
Chemical Abstracts (print):	150:64889
OpenAlex:	W2087745274

Citing:

DB	Citing
Web of science	83
Scopus	85
Elibrary	88
OpenAlex	89

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