The adsorption of Cl_2 molecule on CuCl(111) surface has been studied with periodic slab model by Perdew-Burke-Ernzerh (PBE) approach of the generalized gradient approximation (GGA) within the framework of density functional theory (DFT).

 
  • 運用廣義梯度密度泛函理論(Generalized Gradient Approximation,GGA)的PBE(Perdew-Burke-Ernzerh)方法結合周期性平板模型,研究了氯氣分子和氯原子在CuCl(111)表面上的吸附。
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