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Molecular shape, capacitance, and chemical hardness

✍ Scribed by John R. Sabin; S. B. Trickey; S. Peter Apell; J. Oddershede

Publisher
John Wiley and Sons
Year
2000
Tongue
English
Weight
395 KB
Volume
77
Category
Article
ISSN
0020-7608

No coin nor oath required. For personal study only.

✦ Synopsis

To elucidate the effects of overall molecular shape upon the electronic response properties of molecules and nanoclusters we recently have considered various jellium cluster models for the mean excitation energy. Here we apply similar models to characterize the relationship among gross molecular shape, the capacitance of an identically shaped spheroidal conductor, and the chemical hardness of the system Ξ· = (I -A)/2 (I, A are the first ionization energy and electron affinity, respectively). As with the mean excitation energies, the models possess reasonable predictive capability for these cases. Within a strict density functional interpretation, we also show that, quite unlike a classical capacitor, the capacitance of a nanoscale object is not independent of the way charge is added. Classical behavior is recovered by an average over the final charge state of the nanoscale capacitor.

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