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• W2000052023 abstract "Neutral silver clusters, Ag(n), were studied using density functional theory (DFT) followed by high level coupled cluster CCSD(T) calculations to determine the low energy isomers for each cluster size for small clusters. The normalized atomization energy, heats of formation, and average bond lengths were calculated for each of the different isomeric forms of the silver clusters. For n = 2-6, the preferred geometry is planar, and the larger n = 7-8 clusters prefer higher symmetry, three-dimensional geometries. The low spin state is predicted to be the ground state for every cluster size. A number of new low energy isomers for the heptamer and octamer were found. Additional larger Ag(n) structures, n < 100, were initially optimized using a tree growth-hybrid genetic algorithm with an embedded atom method (EAM) potential. For n ≤ 20, DFT was used to optimize the geometries. DFT with benchmarked functionals were used to predict that the normalized atomization energies ((AE)s) for Ag(n) start to converge slowly to the bulk at n = 55. The (AE) for Ag99 is predicted to be ~50 kcal/mol." @default.
• W2000052023 created "2016-06-24" @default.
• W2000052023 creator A5010180618 @default.
• W2000052023 creator A5063717694 @default.
• W2000052023 creator A5083202615 @default.
• W2000052023 creator A5089126712 @default.
• W2000052023 date "2013-08-14" @default.
• W2000052023 modified "2023-10-02" @default.
• W2000052023 title "Prediction of Structures and Atomization Energies of Small Silver Clusters, (Ag)_<i>n</i>, <i>n</i> < 100" @default.
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• W2000052023 doi "https://doi.org/10.1021/jp404493w" @default.
• W2000052023 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/23883315" @default.
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