Koblar Alan Jackson

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We describe a novel method for the structural optimization of molecular systems. Similar to genetic algorithms (GA), our approach involves an evolving population in which new members are formed by cutting and pasting operations on existing members. Unlike previous GA's, however, the population in each generation has a single parent only. This scheme has(More)
Adsorption of molecular oxygen on Cu(N) (N = 2-10) clusters is investigated using density functional theory under the generalized gradient approximation of Perdew-Burke-Ernzerhof. An extensive structure search is performed to identify low-energy conformations of Cu(N)O(2) complexes. Optimal adsorption sites are assigned for low-energy isomers of the(More)
We investigate the structures and magnetic properties of small Mn(n) clusters in the size range of 2-13 atoms using first-principles density functional theory. We arrive at the lowest energy structures for clusters in this size range by simultaneously optimizing the cluster geometries, total spins, and relative orientations of individual atomic moments. The(More)
We examine the utility of photoelectron spectroscopy (PES) as a structural probe of Si(n) (-) in the n=20-26 size range by determining isomers and associated photoelectron spectra from first principles calculations. Across the entire size range, we consistently obtain a good agreement between the theory and experiment [Hoffmann et al., Eur. Phys. J. D 16, 9(More)
The laser desorption of Ck (k ) 60 and 70) fullerene is known to produce a broad distribution of cluster sizes strongly peaking around the integer multiples of original fullerene mass. The “exact dimers” (Cn clusters with n ) 2k) and species with slightly fewer atoms (n even) have been characterized previously as fully coalesced large single-shell(More)
Using extensive, unbiased searches based on density-functional theory, we explore the structural evolution of Cu(n) clusters over the size range n=8-20. For n=8-16, the optimal structures are plateletlike, consisting of two layers, with the atoms in each layer forming a trigonal bonding network similar to that found in smaller, planar clusters (n<or=6). For(More)
The lowest-energy isomers of Cu(N) clusters for N = 20-30 are identified using an unbiased search algorithm and density functional theory calculations. The low-energy structures over this size range are dominated by those based on a 13-atom icosahedral (I(h)) core and a 19-atom double icosahedron (DI(h)) core. A transition in the ground-state isomers from(More)
Jennifer L. Docktor, Jay Dornfeld, Evan Frodermann, Kenneth Heller, Leonardo Hsu, Koblar Alan Jackson, Andrew Mason, Qing X. Ryan, and Jie Yang School ofPhysics andAstronomy,University ofMinnesota–TwinCities,Minneapolis,Minnesota 55455,USA Department of Physics, University of Wisconsin–La Crosse, La Crosse, Wisconsin 54601, USA Robbinsdale Armstrong High(More)