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Band evolution and shell structure in large clusters: Aluminum(3-60)anion, copper(1-1113)anion, silver(1-58)anion, and gold(1-223)anion
Photoelectron spectroscopy of negatively, charged clusters of aluminum, copper, silver, and gold reveals electronic shell structure and electron energy band development. Photodetachment experiments on Au$\sb6\sp-$ also ...
Fullerene triplet states in solution
Triplet state pre-equilibration by reversible energy transfer has been observed by transient-absorption spectroscopy in mixed toluene solutions of C70 and C60 and of C70 and C60(CH 3)2. The equilibrium constants governing ...
Screened Coulomb hybrid density functionals
The screened Coulomb hybrid density functional theory developed in this work extends the applicability of hybrid functionals to large molecules and solids. Traditional hybrid functionals have been applied to medium sized ...
A density-functional study of ammonia chemisorption on the gallium(5) arsenic(5) cluster: Single and double adsorptions
I present a computational study of the reactivity between NH$\sb3$ and the $\rm Ga\sb5As\sb5$ cluster. A single NH$\sb3$ molecule approaches several sites on the cluster and the system is relaxed to its local lowest energy ...