Density functional study of the interaction of halogen atom (F, br, I) with silver clusters

作者：Zhao Shuang^*; Li Zhen Hua; Liu Zhi Pan; Wang Wen Ning; Fan Kang Nian

来源：Acta Chimica Sinica, 2007, 65(14): 1294-1298.

• density-functional theory
• silver cluster
• halogen atom

The binding of fluorine, bromine or iodine atom to small neutral, anionic or cationic silver clusters Ag-n(0,+/- 1) (n=2 similar to 7) has been studied by using the PW91PW91 density functional method. The binding energy, binding pattern, electronic structure and dissociation channel have been explored, in comparison with the previous study of chlorine binding to silver clusters. Calculations show that the most stable structures of complexes, Ag-n(X0,+/- 1) (X=F, Br and 1) and AgnCl(0,+/- 1), often have similar structures and binding patterns. The binding energy and electron transfer ability are in the order F > Cl > Br > I, which is consistent to the electronegativity order.

• 出版日期2007-7-28
• 单位复旦大学