论文标题
在表面上吸附的单卟啉分子和人工石墨烯纳米片的磁性和构象的表征
Characterization of the Magnetism and Conformation of Single Porphyrin Molecules Adsorbed on Surfaces, and Artificial Graphene Nanoflakes
论文作者
论文摘要
我的论文主要集中在吸附在单晶金属表面上的卟啉分子系统上。环状四吡咯卟啉在许多重要的化学和生物学过程中起关键作用，例如血红素中的氧转运（铁卟啉），电子转移和光合叶绿素（卟啉镁）中的氧化反应。对金属底物吸附的单个卟啉分子的磁性和构象特性的全面了解吸引了密集的研究兴趣。在我的论文中，我通过低温扫描隧道光谱（LT-STM）和扫描隧道光谱（STS）和理论方法研究了卟啉分子的结构和电子特性。由于LT-STM的高分辨率，探测了原子水平的几何特性和电子性质。此外，通过全面的理论方法，即密度功能理论，分子动力学，紧密结合和平面波扩展计算来理解实验结果。
My thesis mostly focusses on the systems of porphyrin molecules adsorbed on single-crystalline metallic surfaces. Cyclic tetrapyrrole porphyrins play key roles in many important chemical and biological processes, such as oxygen transport in heme (iron porphyrin), electron transfer and oxidation reactions in photosynthetic chlorophyll (magnesium porphyrin). Comprehensive understanding of the magnetic and conformational properties of single porphyrin molecules adsorbed on metallic substrates attracts intensive research interest. In my thesis, I have studied the structural and electronics properties of porphyrin molecules by Low-temperature scanning tunneling spectroscopy (LT-STM) and scanning tunneling spectroscopy (STS) and theoretical methods. Owing to the high resolution of LT-STM, both geometric and electronic properties at the atomic level were probed. Moreover, the experimental results were understood by comprehensive theoretical methods, i.e. density functional theory, molecular dynamics, tight-binding and plane-wave expansion calculations.
