一个氮原子在阴离子金富勒烯Au $_{16}^{-}$上的吸附性质
Adsorption properties of a nitrogen atom on the anionic golden fullerene Au$_{16}^{-}$
摘要：
利用密度泛函理论，我们研究了氮掺杂的阴离子金笼（NAu $_{16}^-$）。对于比内面掺杂更稳定的外面吸附，桥和中空位点具有比顶部位点大约1 eV的结合能。当N原子吸附在笼上时，电子从Au $_{16}^-$转移到N原子。外吸附和内吸附之间的过渡可以通过桥位热发生。在红外主动振动光谱中，外表面掺杂比内表面掺杂在较高频率处引起更大的强度。
英文摘要：
Using density functional theory, we examine a nitrogen-doped anionic golden cage (NAu$_{16}^-$). For the exohedral adsorption that is more stable than the endohedral doping, the bridge and hollow sites have larger binding energies than the atop sites by ~1 eV. When the N atom is adsorbed on the cage, electrons are transferred from Au$_{16}^-$ to the N atom. The transition between the exohedral and endohedral adsorption may occur thermally through a bridge site. In the infrared active vibrational spectra, exohedral doping causes greater intensities at higher frequencies than endohedral doping.
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