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We studied the structural and the electronic properties of ionized and neutral small Au clusters via plane wave pseudopotential calculations. All except the anionic heptamer favor one-dimensional zigzag structures or two-dimensional arrangements of triangles. The HOMO-LUMO (highest occupied molecular orbital - lowest unoccupied molecular orbital) gap, the ionization energy, and the electronic affinity exhibit even-odd variation as a function of the cluster size.

Plane-Wave Density Functional Theory Study of the Electronic and the Structural Properties of Ionized and Neutral Small Gold Clusters