Computational Exploration of the Nanogold Energy Landscape
作者： J. W. Davenport , Michael McGuigan
DOI:
关键词: Icosahedral symmetry 、 Cluster (physics) 、 Molecular physics 、 Atom 、 Physics 、 Binding energy 、 Atomic physics 、 Density functional theory 、 Energy landscape 、 Bond length 、 Gold cluster
摘要: We use density functional theory to quantify finite size and shape effects for gold nanoclusters. concentrate on the computation of binding energy as a function bond length icosahedral cuboctohedral clusters. find that cuboctoheral clusters have lower 13 atoms. For 55 atoms we energy. also introduce one parameter family geometries interpolate between is parametrized by an angle variable. determine dependence variable atom with minimum at point respectively. compute 147 nanocluster show cluster than cluster. $Au_{55}O_2$ molecule possible applications catalysis.
harvard.edu
arxiv.org参考文章(17)
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