title: Self-Consistent Charge Density-Functional Tight-Binding Parametrization for Pt-Ru Alloys.
abstract: We present a self-consistent charge density-functional tight-binding (SCC-DFTB) parametrization for PtRu alloys, which is developed by employing a training set of alloy cluster energies and forces obtained from Kohn-Sham density-functional theory (DFT) calculations. Extensive simulations of a testing set of PtRu alloy nanoclusters show that this SCC-DFTB scheme is capable of capturing cluster formation energies with high accuracy relative to DFT calculations. The new SCC-DFTB parametrization is employed within a genetic algorithm to search for global minima of PtRu clusters in the range of 13-81 atoms and the emergence of Ru-core/Pt-shell structures at intermediate alloy compositions, consistent with known results, is systematically demonstrated. Our new SCC-DFTB parametrization enables computationally inexpensive and accurate modeling of Pt-Ru clusters that are among the best-performing catalysts in numerous energy applications.
authors.affiliation: Department of Chemical Engineering, University of Massachusetts , Amherst, Massachusetts 01003, United States.
authors.forename: Hongbo
authors.initials: H
authors.lastname: Shi
authors.affiliation: Department of Physics, University of Jyväskylä , 40014 Jyväskylä, Finland.
authors.forename: Pekka
authors.initials: P
authors.lastname: Koskinen
authors.affiliation: Department of Mechanical and Industrial Engineering, University of Massachusetts , Amherst, Massachusetts 01003, United States.
authors.forename: Ashwin
authors.identifier: http://orcid.org/0000-0001-6595-7442
authors.initials: A
authors.lastname: Ramasubramaniam