表面担载氧化物薄膜的电子结构及氢分子的碰撞动力学
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摘要
在表面上担载薄膜或分子可以形成多种不同结构，并表现出丰富的物理化学性质，在自旋电子学、表面修饰与表面改性等领域具有广泛的应用前景。在本论文中，通过构建模型并采用相应的研究方法，如第一性原理方法、分子动力学方法、反应力场方法，我们研究了表面担载氧化物薄膜的半金属行为，氢分子在过渡金属表面分解的动力学过程，考察了物理性能与结构之间的关联特征，并探讨了其中物理机制，得到了一些有意义的结果。本论文的主要内容如下：
（1）第一章，介绍了表面担载薄膜与分子的研究现状，对其物理性能和应用前景做了一个简要的描述。
（2）第二章，简述了密度泛函方法的基本思想以及与本论文的研究工作密切相关的参数的物理意义，介绍了基于密度泛函理论的第一性原理软件---VASP，并给出了采用密度泛函方法计算的MnO2在拉应力下的电子结构转变的示例。我们发现，在一定的拉应力作用下，MnO2将发生绝缘体-半金属转变。其中，铁磁磁序的形成源于Mn原子之间的交换耦合系数的改变，而自旋向上导带的形成过程中，双交换机制发挥了重要作用。
（3）第三章，研究了TiO2（001）表面担载不同厚度CrO2纳米薄膜的电子结构与磁学性质,明确了基底应力和尺寸效应对CrO2薄膜性质的影响。我们发现外延的CrO2薄膜中存在着丰富的物理现象，如1至3个原子层厚度的薄膜中出现的绝缘相，3层以上薄膜表面产生的反铁磁磁序，4层及其更厚薄膜中半金属性的重建等。借助晶体场理论与海森堡模型，我们给出了这些现象的可能解释。
（4）第四章，介绍了反应力场的函数形式、参数拟合、数据库构建以及基于反应力场的分子动力学方法。基于反应力场方法，构建了氢气在干净的Pd金属表面的势能面，研究了氢气分子在金属表面的碰撞动力学特征，如分解概率与入射动能之间的非单增关系，分解概率与振动和转动量子数之间的关系，表面温度对于分解概率的影响，并分析了其中的动力学机制。
（5）第五章，通过分子动力学方法与REBO反应力场，研究了表面缺陷如点缺陷、台阶对于氢气在表面的分解概率的影响。我们发现，两种表面缺陷均能够提升氢分子在表面的分解概率，但其中起作用的物理机制有所不同。在低能入射区域，点缺陷的引入，阻止了氢气分子在表面处的扩散，使其更倾向于在入射位置附近分解。而在表面存在台阶的情况下，键计数机制在分解动力学中占据主导。
（6）第六章，总结了本文所做的工作，并对论文工作的进一步延续进行了展望。
Films and molecules supported on surface can form various kinds of structures, which draw muchattention for their unique properties and potential applications in the field of spintronics, surfacemodification and surface treatment. In this dissertation, firstly we build our models for the surfacesupporting oxide and hydrogen. And then, we choose appropriate methods, for example, first principlecalculation, molecular dynamics simulations and reactive forcefield to obtain necessary information.Based on the information, we discuss the phenomena found in the surface supported systems, such asthe half-metallic property of the surface supporting oxide, the dissociation process of the molecule atthe surface, and the connection between the physical property and the surface structures. Someinteresting results are obtained. The outline is as follows:
In chapter1, we review the development for the research about the surface supporting system. Thenwe give an introduction for its physical property and application prospect.
In chapter2, the basic concepts of the density of functional theory (DFT) and the first principlecalculation program, VASP are introduced, with which we study the electronic structure transitionwhen MnO2is under tensile stress. We find that, under certain strain, MnO2will show half-metallicproperty. The formation of the ferromagnetic phase is caused by the variation of exchange integralbetween the Mn ions during the expansion. And the double exchange machanism leads to theoverlapping of the majority3d bands.
In chapter3, the electronic structure and magnetic properties of CrO2films supported on TiO2(001)surface are studied via DFT calculation, in order to make clear the role the size effect and the epitaxialstrain play. The film’s thickness changes from one to six atomic slices. Some new phenomena can befound in these films, such as the insulator property in the1-3layer films, the AFM surface in the3-layer and thicker films, and the rebuilding of the half-metallic property in the4-layer and thickerfilms. With the help of crystal field theory and Heisonberg model, the physics behind thesephenomena are revealed.
In chapter4, the molecular dynamic method，as well as the reactive forcefield used in oursimulation is discussed in detail. The function form, parameters fitting process, and the database usedin the forcefield are shown. Then we investigate the process when H2incident on clean Pd surface.The dynamic mechanism behind the phenomena found in the process, such as the nomonotonousvariation of the sticking coefficient with respect to the energy of the impinging molecule, the variation of the sticking coefficient with respect to the vibration quantum number, rotational quantum number,and surface temperature are revealed.
Chapter5. Based on the molecular dynamics simulation and the reactive bond order forcefield, thesticking coefficient affected by the vacancy and step at the surface is investigated. We find that, bothof them lead to higher dissociative probability, while the dissociative mechanism in the low-energyregion is different. The vacancy will hinder the diffusion of H2molecules, while the step will trap themoleculars with bond counting mechanism.
Chapter6is the summary of our dissertation. The latent works, which are worthy of furtherinvestigation are pointed out.
（1）第一章，介绍了表面担载薄膜与分子的研究现状，对其物理性能和应用前景做了一个简要的描述。
（2）第二章，简述了密度泛函方法的基本思想以及与本论文的研究工作密切相关的参数的物理意义，介绍了基于密度泛函理论的第一性原理软件---VASP，并给出了采用密度泛函方法计算的MnO2在拉应力下的电子结构转变的示例。我们发现，在一定的拉应力作用下，MnO2将发生绝缘体-半金属转变。其中，铁磁磁序的形成源于Mn原子之间的交换耦合系数的改变，而自旋向上导带的形成过程中，双交换机制发挥了重要作用。
（3）第三章，研究了TiO2（001）表面担载不同厚度CrO2纳米薄膜的电子结构与磁学性质,明确了基底应力和尺寸效应对CrO2薄膜性质的影响。我们发现外延的CrO2薄膜中存在着丰富的物理现象，如1至3个原子层厚度的薄膜中出现的绝缘相，3层以上薄膜表面产生的反铁磁磁序，4层及其更厚薄膜中半金属性的重建等。借助晶体场理论与海森堡模型，我们给出了这些现象的可能解释。
（4）第四章，介绍了反应力场的函数形式、参数拟合、数据库构建以及基于反应力场的分子动力学方法。基于反应力场方法，构建了氢气在干净的Pd金属表面的势能面，研究了氢气分子在金属表面的碰撞动力学特征，如分解概率与入射动能之间的非单增关系，分解概率与振动和转动量子数之间的关系，表面温度对于分解概率的影响，并分析了其中的动力学机制。
（5）第五章，通过分子动力学方法与REBO反应力场，研究了表面缺陷如点缺陷、台阶对于氢气在表面的分解概率的影响。我们发现，两种表面缺陷均能够提升氢分子在表面的分解概率，但其中起作用的物理机制有所不同。在低能入射区域，点缺陷的引入，阻止了氢气分子在表面处的扩散，使其更倾向于在入射位置附近分解。而在表面存在台阶的情况下，键计数机制在分解动力学中占据主导。
（6）第六章，总结了本文所做的工作，并对论文工作的进一步延续进行了展望。
Films and molecules supported on surface can form various kinds of structures, which draw muchattention for their unique properties and potential applications in the field of spintronics, surfacemodification and surface treatment. In this dissertation, firstly we build our models for the surfacesupporting oxide and hydrogen. And then, we choose appropriate methods, for example, first principlecalculation, molecular dynamics simulations and reactive forcefield to obtain necessary information.Based on the information, we discuss the phenomena found in the surface supported systems, such asthe half-metallic property of the surface supporting oxide, the dissociation process of the molecule atthe surface, and the connection between the physical property and the surface structures. Someinteresting results are obtained. The outline is as follows:
In chapter1, we review the development for the research about the surface supporting system. Thenwe give an introduction for its physical property and application prospect.
In chapter2, the basic concepts of the density of functional theory (DFT) and the first principlecalculation program, VASP are introduced, with which we study the electronic structure transitionwhen MnO2is under tensile stress. We find that, under certain strain, MnO2will show half-metallicproperty. The formation of the ferromagnetic phase is caused by the variation of exchange integralbetween the Mn ions during the expansion. And the double exchange machanism leads to theoverlapping of the majority3d bands.
In chapter3, the electronic structure and magnetic properties of CrO2films supported on TiO2(001)surface are studied via DFT calculation, in order to make clear the role the size effect and the epitaxialstrain play. The film’s thickness changes from one to six atomic slices. Some new phenomena can befound in these films, such as the insulator property in the1-3layer films, the AFM surface in the3-layer and thicker films, and the rebuilding of the half-metallic property in the4-layer and thickerfilms. With the help of crystal field theory and Heisonberg model, the physics behind thesephenomena are revealed.
In chapter4, the molecular dynamic method，as well as the reactive forcefield used in oursimulation is discussed in detail. The function form, parameters fitting process, and the database usedin the forcefield are shown. Then we investigate the process when H2incident on clean Pd surface.The dynamic mechanism behind the phenomena found in the process, such as the nomonotonousvariation of the sticking coefficient with respect to the energy of the impinging molecule, the variation of the sticking coefficient with respect to the vibration quantum number, rotational quantum number,and surface temperature are revealed.
Chapter5. Based on the molecular dynamics simulation and the reactive bond order forcefield, thesticking coefficient affected by the vacancy and step at the surface is investigated. We find that, bothof them lead to higher dissociative probability, while the dissociative mechanism in the low-energyregion is different. The vacancy will hinder the diffusion of H2molecules, while the step will trap themoleculars with bond counting mechanism.
Chapter6is the summary of our dissertation. The latent works, which are worthy of furtherinvestigation are pointed out.
引文
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