In this paper, we reported a first-principles investigation on the structural and electronic properties of O adsorption on the γ-TiAI（111） surface, to illustrate the oxidation process. It has been found that： （1...In this paper, we reported a first-principles investigation on the structural and electronic properties of O adsorption on the γ-TiAI（111） surface, to illustrate the oxidation process. It has been found that： （1） rather than stopping with one full monolayer of coverage, oxygen adsorption continues till two monolayer coverage, rendering an oxide-like structure; （2） full structural relaxation makes the surface oxide layer denser and more stable, which hinders the subsequent O adsorption （oxidation） process. In addition, the transformation from metal to oxide surface was identified by analyzing the local density of states through the oxidation steps, which was in good agreement with experimental results.展开更多
Clay minerals having the same type of octahedral layer commonly occur as mixed layers. With the application of electron microscopy in day mineralogy, it is recognized that clay minerals which have different octahedral...Clay minerals having the same type of octahedral layer commonly occur as mixed layers. With the application of electron microscopy in day mineralogy, it is recognized that clay minerals which have different octahedral sheets can also form mixed layers, such as the mixed layer of illite and chlorite which has been well studied. However, there are different opinions on its origin. Based on the study of transmission electron microscopy (TEM)展开更多
基金supported by the National Basic Research Program of China under grant No.2006CB605103
文摘In this paper, we reported a first-principles investigation on the structural and electronic properties of O adsorption on the γ-TiAI（111） surface, to illustrate the oxidation process. It has been found that： （1） rather than stopping with one full monolayer of coverage, oxygen adsorption continues till two monolayer coverage, rendering an oxide-like structure; （2） full structural relaxation makes the surface oxide layer denser and more stable, which hinders the subsequent O adsorption （oxidation） process. In addition, the transformation from metal to oxide surface was identified by analyzing the local density of states through the oxidation steps, which was in good agreement with experimental results.
文摘Clay minerals having the same type of octahedral layer commonly occur as mixed layers. With the application of electron microscopy in day mineralogy, it is recognized that clay minerals which have different octahedral sheets can also form mixed layers, such as the mixed layer of illite and chlorite which has been well studied. However, there are different opinions on its origin. Based on the study of transmission electron microscopy (TEM)
