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     COLLOQUIUM OF THE COMPUTATIONAL MATERIALS SCIENCE CENTER
   AND THE SCHOOL OF PHYSICS, ASTRONOMY AND COMPUTATIONAL SCIENCES
                       (CSI 898-Sec 001)
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         Predicting Reactivity of Metallic Nanoparticles

                        Thomas Allison
  National Institute of Standards and Technology, Gaithersburg, MD

Metal nanoparticles are of great interest in many fields. In particular,
transition metal nanoparticles have shown high catalytic activity and
selectivity in a number of important industrial applications. In the last 10
years, incredible progress has been made in the ability to synthesize and
characterize metallic nanoparticles with tightly controlled size and shape. At
the same time, increasing computational power has made the application of
quantum chemistry methods feasible in the study of these nanoparticles. The
most commonly applied and successful method for studying metallic nanoparticle
systems is Density Functional Theory (DFT). The framework of DFT permits a
number of familiar concepts in chemistry, such as the Hard and Soft Acids and
Bases (HSAB) principle and the Fukui function, to be quantified. The Fukui
function is of particular interest as it has been shown to be a good predictor
of chemical reactivity.

In this talk, the computation of the Fukui function and the condensed Fukui
function for a family of transition metal nanoparticles will be described.
Though the Fukui function has been used extensively in predicting reactivity
in organic compounds, its application to metallic nanoparticles has been very
limited. The d-band method of Nørskov and coworkers is well established in
explaining reactivity on metal surfaces. Thus, comparison of the predictions
made by the two methods will serve to establish the validity of the
application of the Fukui function to metallic systems. Examples will be given
for several pure and bimetallic transition metal nanoparticles with
cuboctahedral symmetry, such as the Au_55 nanoparticle.
 
                      Monday, February 28, 2011
                               4:30 pm
                    Room 301, Research I, Fairfax Campus

Refreshments will be served at 4:15 PM.
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Find the schedule at http://cmasc.gmu.edu/seminar/schedule.html