CAJ | 학술논문

使用密度泛函理论对Fe_3O_4 (111),(110)和(001)的表面结构及稳定性进行了研究.Fe_3O_4 (111)表面有六种不同的终结形式,其中以四面体或八面体铁层终结的结构最稳定.对于(110)和(001)表面而言,分别有两种终结,且能量相近.计算结果与实验结果非常吻合并且合理解释了实验结果的争议性和复杂性.表面自由能的计算表明,(111)表面在热力学上不如(110)和(001)表面稳定,它的形成应该是动力学控制过程.
사용밀도범함이론대Fe_3O_4 (111),(110)화(001)적표면결구급은정성진행료연구.Fe_3O_4 (111)표면유륙충불동적종결형식,기중이사면체혹팔면체철층종결적결구최은정.대우(110)화(001)표면이언,분별유량충종결,차능량상근.계산결과여실험결과비상문합병차합리해석료실험결과적쟁의성화복잡성.표면자유능적계산표명,(111)표면재열역학상불여(110)화(001)표면은정,타적형성응해시동역학공제과정.
The surface structures of Fe_3O_4(111), (110) and (001) have been studied at the level of density functional theory. It is found that there are two most stable Fe_3O_4(111) surfaces in close energy and terminated with the exposed tetrahedral and octahedral iron layers. Both Fe_3O_4(110) and Fe_3O_4(001) surfaces have two surface terminations in close energy. The computed results agree well with the experiments, and explain reasonably the observed diversity and complexity of the experiments. The computed surface free energies indicate that (111) is less favourable thermodynamically than (110) and (001), and the formation of (111) should be kinetic controlled.