F、Cl、Br、I在NaCl和NaI表面上的化学吸附

F、Cl、Br、I Chemisorption on NaCl and NaI

本文将Ａｎｄｅｒｓｏｎ－Ｎｅｗｎｓ模型扩展，计算Ｆ、Ｃｌ、Ｂｒ、Ｉ等卤族原子在ＮａＣｌ和ＮａＩ表面上的化学吸附能否△Ｅ和电荷转移△Ｑ。

The Anderson-Newns model is extended to calculate the chemisorption energy △E and transfer of adatom charge △Q of the halogens on ionic crystals. The results show that (1)In going from F to I, △Q decreases, while △E increases no matter whether the substrate is NaCl or NaO; (2) (F、Cl、Br、I)/NaCl system possesses more stable chemisorption than (F、Cl、Br、I)/NaI system dose.