Kwon Group, Physics, Kyung Hee University

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Adsorption properties of golden fullerene

golden fullerene
We have investigated the adsorption properties of chalcogen elements (oxygen and sulfur) and nitrogen on an anionic golden fullerene Au16- and its effects on the structural and electronic properties of the golden cage. In particular, we found that when a sulfur atom is encapsulated inside Au16-, its bonding character with Au atoms appears ionic due to electron transfer from sulfur to the gold nanocage. In contrast, the exohedrally adsorbed S atom tends to have strong orbital hybridization with the gold nanocage. For an oxygen adsorption case, electrons from the golden cage tend to be shared with the adsorbed O atom exhibiting strong orbital hybridization, regardless of its adsorption sites. To investigate the transition behaviors between the most stable exohedral and endohedral adsorption configurations, we calculate the activation and reaction energies in the transition. The oxygen atom experiences a lower energy barrier than the sulfur atom due to its smaller atomic radius. Finally, we explore the vibrational properties of S- or O-adsorbed Au16- 16 buckyballs by calculating their infrared spectra. When the N atom is adsorbed on the cage, electrons are transferred to nitrogen from Au 16. The nitrogen atom may move thermally from the exterior to the interior through a bridge site. In infrared spectra, exohedral doping causes greater intensities at higher frequencies than endohedral doping.

lab/research/gold-cluster.txt · Last modified: 2014/12/31 15:03 by ykkwon