Research from Kansas State University yields new findings on physical chemistry.

Nanotechnology Weekly | November 2, 2009 | Copyright

"Density functional theory calculations are employed to calculate geometries (R = H, CH3, CH2CH3, CH2CH2Ph) and excitation energies (R = H, CH3, CH2CH3) for the Au-25(SR)(18)(-) nanoparticle. The splitting between the first two peaks in the optical absorption spectrum is known to arise as a result of ligand-field splitting of superatom D orbitals, and the value of this splitting is found to be a very sensitive probe of gold-gold distances in the Au-25(SH)(18)(-) nanoparticle core," scientists in the United States report.

"LDA functionals such as X alpha with a ...

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