Abstract: Density functional theory based on ab-initio quantum methods was used to study the interaction between TiCl4 and the surface of β-MgCl2（110）. Absorption energy，bond length and electron cloud have been obtained by molecular simulation. It has been found that TiCl4 can be most weakly absorbed by the surface of β-MgCl2（110），on the contrary， [TiCl3]+，[TiCl2]2+ and [TiCl]3+ that TiCl4 lost Cl atom had been strongly absorbed.

Key words: density functional theory；TiCl4；&beta, -MgCl2；absorption energy；bond length；electron cloud

摘要： 利用基于密度泛函理论的量子力学从头计算方法对TiCl4和其失去部分Cl原子后的离子[TiCl3]+、 [TiCl2]2+、[TiCl]3+在β-MgCl2（110）面上的吸附作用进行了研究。通过模拟计算其吸附能、键长和电子云分布，发现TiCl4和β-MgCl2（110）面上作用力很弱，而只有TiCl4失去部分Cl原子后带上正电荷，才能与β-MgCl2（110）面形成强的化学键。

关键词: 密度泛函理论；TiCl4；&beta, -MgCl2；吸附能；键长；电子云