Gunn Kim, Chan-young Lim, Seoung-Hun Kang, Young-Kyun Kwon
Using density functional theory, we examine the effects of a nitrogen atom
adsorbed onto an anionic golden cage (Au$_{16}^-$) on the structural and
electronic properties of the hollow structure. At the bridge and hollow sites,
the binding energies are greater than 2.5 eV whereas they are about 1.5 eV at
the atop sites. When the N atom is adsorbed on the cage, electrons are
transferred to Au$_{16}^-$ from the N atom. In the infrared active vibrational
spectra, exohedral doping gives rise to greater intensities than endohedral
doping at higher frequencies.
View original:
http://arxiv.org/abs/1201.6436
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