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使用密度泛函理论对Fe3O4(111),(110)和(001)的表面结构及稳定性进行了研究。Fe3O4(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。
The surface structures and the stability of Fe3O4 (111), (110) and (001) have been studied using density functional theory. The Fe3O4 (111) surface has six different terminal forms, of which the structure terminated by tetrahedral or octahedral iron layers is the most stable. For the (110) and (001) surfaces, there are two types of terminations, respectively, with similar energies. The calculated results are in good agreement with the experimental results and reasonably explain the controversy and complexity of the experimental results. Surface free energy calculations show that the (111) surface is thermodynamically less stable than the (110) and (001) surfaces and that its formation should be a kinetic control process.