Small Cu Clusters Adsorbed on ZnO(10(1)over-bar0) Show Even-Odd Alternations in Stability and Charge Transfer
2014 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 118, no 12, 6480-6490 p.Article in journal (Refereed) Published
Using hybrid density functional theory, we investigate structural and electronic properties of small Cu-n clusters (with n <= 9) adsorbed on the nonpolar ZnO(10 (1) over bar0) surface. The Cu clusters grow in a planar fashion up to a size of six atoms, after which the clusters take on a polyhedral shape. We find even odd alternations with respect to both duster stability (for n = 1-6) and cluster charge, as a function of the number of atoms. Even-numbered dusters are always charge-neutral, while odd-numbered clusters can become positively charged by donation of an electron to the ZnO conduction band, which can be traced back to the fact that the ionization energies of odd-numbered gas-phase Cu dusters are lower than for even-numbered ones. The most stable adsorbed odd-numbered clusters are neutral and planar for n <= 3 and positively charged and polyhedral for n >= 7. For n = 5, both neutral planar and positively charged polyhedral configurations are similarly stable.
Place, publisher, year, edition, pages
2014. Vol. 118, no 12, 6480-6490 p.
IdentifiersURN: urn:nbn:se:uu:diva-224359DOI: 10.1021/jp412694yISI: 000333578300057OAI: oai:DiVA.org:uu-224359DiVA: diva2:716668