Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
7955940 | Calphad | 2014 | 4 Pages |
Abstract
Based on the first-principle calculation combined with cluster expansion technique and Monte Carlo statistical simulation, we propose an optimization of local electronic structure in bimetallic nanoparticles. We apply the proposed optimization to Pt-Rh nanoparticles, and find that Pt d-band center can be quantitatively described by finite set of basis functions in terms of atomic arrangements. Consequently, electronic structures of Pt d-band at specific site can be reasonably controlled by changing surrounding atomic arrangements, which enables systematic changes in molecular adsorption energy.
Related Topics
Physical Sciences and Engineering
Materials Science
Materials Science (General)
Authors
Koretaka Yuge,