title: Evaluation of methods to predict reactivity of gold nanoparticles.
abstract: Several methods have appeared in the literature for predicting reactivity on metallic surfaces and on the surface of metallic nanoparticles. All of these methods have some relationship to the concept of frontier molecular orbital theory. The d-band theory of Hammer and Nørskov is perhaps the most widely used predictor of reactivity on metallic surfaces, and it has been successfully applied in many cases. Use of the Fukui function and the condensed Fukui function is well established in organic chemistry, but has not been so widely applied in predicting the reactivity of metallic nanoparticles. In this article, we will evaluate the usefulness of the condensed Fukui function in predicting the reactivity of a family of cubo-octahedral gold nanoparticles and make comparison with the d-band method.
authors.affiliation: Computational Chemistry Group, Material Measurement Laboratory, National Institute of Standards and Technology, 100 Bureau Drive, Stop 8320, Gaithersburg, Maryland 20899-8320, USA. thomas.allison@nist.gov
authors.forename: Thomas C
authors.initials: TC
authors.lastname: Allison
authors.forename: YuYe J
authors.initials: YJ
authors.lastname: Tong