Ground- and excited-state properties of substrate-supported nanowires calculated from first principles

拟议的子项目在微观细节上探索在半导体衬底上形成的典型的金属诱导原子尺度纳米线的结构、振动和电子性质的相互交织。特别是，我们感兴趣的是这些线的热力学，它们的自旋结构，以及它们在相变过程中结构和电子自由度的时间演化。计算基于密度泛函理论(DFT)。我们一方面研究了In-Si(111)和Au-Si(HHK)表面等典型的模型系统。另一方面，讨论了硅化物纳米线、铅-硅(HHK)、Au-Ge(001)和Au-Ge(HHK)表面等不太好表征的体系。我们的子项目提供了(依赖于时间的)原子几何、振动频率和本征模式以及电子结构信息，这些信息激发并帮助解释了实验组E1...E7中的测量结果，并为子项目T2中研究的唯象模型提供了输入。

The proposed subproject explores in microscopic detail the intertwinement of structural, vibrational and electronic properties of prototypical metal-induced atomic-scale nanowires formed on semiconductor substrates. In particular we are interested in the thermodynamics of these wires, their spin structure and the time evolution of their structural and electronic degrees of freedom during phase transitions. The calculations are based on density functional theory (DFT). We investigate on the one hand prototypical and wellestablished model systems such as In-Si(111) and Au-Si(hhk) surfaces. On the other hand, less well characterized systems such as silicide nanowires, Pb-Si(hhk), Au-Ge(001) and Au-Ge(hhk) surfaces are addressed. Our subproject provides (time dependent) atomic geometries, vibrational frequencies and eigenmodes as well as electronic structure information that inspire as well as help in the interpretation of measurements in the experimental groups E1...E7 and provide input for phenomenological models studied in the subproject T2.