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Theoretical Analysis of Charge Confinement in Metal Microclusters

Quantum chemical calculations have been performed to investigate changes in total energy and charge population of metal microclusters under various conditions for electric charging. This information would be helpful in the design of single-electron devices in which charge confinement in a quantum dot is essential to achieve device action. Total energies suggest that storage of electric charge is allowed within ±2e at normal device voltage for an Al169 cluster whose diameter is 3.8 nm in the planar structure. Less charge confinement (±e) is permitted for smaller cluster size. Charge populations show a difference between atoms located at the inner and outer parts of the cluster. The total amount of electrons in the inner part is almost constant in spite of the variation of electric charging conditions. In contrast, the outer part is significantly involved in storing or releasing electrons.