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Density Functional Study Of Structural Trends For Late-Transition-Metal 13-Atom Clusters, Lin-Lin Wang, Duane D. Johnson
Density Functional Study Of Structural Trends For Late-Transition-Metal 13-Atom Clusters, Lin-Lin Wang, Duane D. Johnson
Duane D. Johnson
Because reactivity increases as particle size decreases and competition between numerous structures are possible, which affects catalytic and magnetic properties, we study the structural trends of late-transition-metal 13-atom clusters using density functional theory within the generalized gradient approximation to exchange-correlation functional. We consider open structural motifs, such as bilayer and cubic (recently found to have lower energy), and find new bilayer candidates that are even lower in energy. To study the influence of d-orbital filling on structural trends, we focus on Pt, Pd, and Rh clusters and find several new, low-energy structures for Pt13 and Pd13 from searches using a …