Ab initio determination of structure-property relationships in alloy nanoparticles

Article

关键词: EFFECTIVE CLUSTER INTERACTIONS;    VARIATION FORMALISM;    REACTIVITY;    NANOSCALE;    HYDROGEN;    SURFACES;    METALS;    SIZE;   

DOI  :  10.1103/PhysRevB.86.144201

来源: SCIE

【 摘 要 】

I present a computational study on atomic order in 2-nm cuboctahedral Au-Pd nanoparticles. Equilibrium atomic structures, energies, and electronic surface d-band centers have been calculated across the entire range of compositions at different temperatures using a Bayesian approach to cluster expansions. The estimated prediction error in formation energies calculated by the cluster expansion, relative to density functional theory, is approximately 1 meV/atom. This prediction error would be low for a cluster expansion on a bulk material, and it is exceptionally low for a study of nanoparticles of this size. This result was accomplished by extending the Bayesian approach for cluster expansions to account for nonlocal, composition-dependent effects that might otherwise not be captured. For this system the Bayesian approach is estimated to be approximately five times as efficient as more common cluster selection techniques.

【 授权许可】

Free