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Full-Text Articles in Engineering Physics
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 …
Magnetic Enhancement In Cobalt-Manganese Alloy Clusters, Shuangye Yin, Ramiro Moro, Xiaoshan Xu, Walter A. De Heer
Magnetic Enhancement In Cobalt-Manganese Alloy Clusters, Shuangye Yin, Ramiro Moro, Xiaoshan Xu, Walter A. De Heer
Xiaoshan Xu Papers
Magnetic moments of CoNMnM and CoNVM clusters (N ≤ 60; M ≤ N/3) are measured in molecular beams using the Stern-Gerlach deflection method. Surprisingly, the per atom average moments of CoNMnM clusters are found to increase with Mn concentration, in contrast to bulk CoMn. The enhancement with Mn doping is found to be independent of cluster size and composition in the size range studied. Meanwhile, CoNVM clusters show reduction of average moments with increasing V doping, consistent with what is expected in bulk CoV. The results are …