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从理论计算和实验验证两方面进行了氧缺位金红石型TiO2-x薄膜的电子结构和血液相容性关系的研究.基于局域密度泛函理论,采用第一性原理方法计算了不同氧缺位浓度下金红石型TiO2-x的电子结构.计算结果表明,在现实可行的氧缺位浓度范围内(小于或等于10%),随着氧缺位浓度的增加,TiO2的禁带宽度增大,氧化钛的半导体类型由p型向n型转变.不同氧缺位浓度下TiO2的价带顶主要由O的2p轨道贡献,导带底主要由Ti的3d轨道贡献.氧缺位浓度的提高导致了TiO2导带底电子态密度的增加.当材料与血液接触时,氧缺位TiO2-x薄膜的n型半导体和电子态占据导带底特征可抑制血液中纤维蛋白原向材料表面传递电荷,进而抑制血小板的聚集和活化,从而提高了金红石型TiO2-x薄膜的血液相容性.
The relationship between the electronic structure and the blood compatibility of oxygen vacancies rutile TiO2-x films has been studied both theoretically and experimentally.Firstly, based on the local density functional theory, The electronic structure of rutile TiO2-x was investigated at the same concentration of oxygen vacancies. The calculated results show that the band gap of TiO2 increases with the increase of oxygen vacancies within the feasible range of oxygen vacancies (less than or equal to 10%), , And the type of semiconductor of titanium oxide changes from p-type to n-type. The valence band tops of TiO2 are mainly contributed by the 2p orbital of O under the different oxygen vacancies, and the bottom of the conduction band is mainly contributed by the 3d orbit of Ti. Resulting in an increase in the density of electron states at the bottom of the TiO2 conduction band.When the material is in contact with blood, the n-type semiconductor and the electronic state occupying the bottom of the conduction band of oxygen-vacancies TiO2-x film can inhibit the transfer of charge of blood fibrinogen to the surface of the material , Thereby inhibiting platelet aggregation and activation, thereby enhancing the blood compatibility of the rutile TiO2-x film.