TY - JOUR
T1 - Adsorption properties of chalcogen atoms on a golden buckyball Au 16 from first principles
AU - Kang, Seoung Hun
AU - Kim, Gunn
AU - Kwon, Young Kyun
PY - 2011/12/21
Y1 - 2011/12/21
N2 - Using first-principles density functional theory, we investigate the adsorption properties of chalcogen elements (oxygen and sulfur) on an anionic golden nanocage Au 16 and its effects on the structural and electronic properties of the golden cage. In particular, we find that when a sulfur atom is encapsulated inside Au 16, 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 golden 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 Au 16 buckyballs by calculating their infrared spectra.
AB - Using first-principles density functional theory, we investigate the adsorption properties of chalcogen elements (oxygen and sulfur) on an anionic golden nanocage Au 16 and its effects on the structural and electronic properties of the golden cage. In particular, we find that when a sulfur atom is encapsulated inside Au 16, 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 golden 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 Au 16 buckyballs by calculating their infrared spectra.
UR - http://www.scopus.com/inward/record.url?scp=84855266336&partnerID=8YFLogxK
U2 - 10.1088/0953-8984/23/50/505301
DO - 10.1088/0953-8984/23/50/505301
M3 - Article
AN - SCOPUS:84855266336
SN - 0953-8984
VL - 23
JO - Journal of Physics Condensed Matter
JF - Journal of Physics Condensed Matter
IS - 50
M1 - 505301
ER -