密度泛函方法研究卤族原子(F,Br,I)与银原子簇的相互作用

应用密度泛函理论计算方法研究了气相中的单个的F, Br, I原子吸附在中性和带正、负电荷的银原子团簇上的平衡几何构型 Ag_nX^0,±1 (X＝F, Br, I)、吸附能、电荷转移量以及碎片化模式, 并与先前研究过的氯原子在银原子簇上的吸附做了对比. 结果表明卤族原子在银原子簇上的吸附得到的相似的最稳定几何构型, 具有相似的吸附性质. 吸附能和电子转移量的大小顺序为F＞Cl＞Br＞I, 与电负性顺序相一致.

Density Functional Study of the Interaction of Halogen Atom (F, Br, I) with Silver Clusters

The binding of fluorine, bromine or iodine atom to small neutral, anionic or cationic silver clusters Ag_n^0,±1 (n＝2～7) 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_nX^0,±1 (X＝F, Br and I) and Ag_nCl^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.