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

拟议的子项目探讨在微观细节的结构，振动和电子性质的原型金属诱导的原子级纳米线形成在半导体衬底上的交织。特别是，我们感兴趣的是这些线的热力学，它们的自旋结构和它们的结构和电子的自由度在相变过程中的时间演化。计算是基于密度泛函理论（DFT）。一方面，我们研究了原型和完善的模型系统，如In-Si（111）和Au-Si（hhk）表面。另一方面，不太好表征的系统，如硅化物纳米线，Pb-Si（hhk），Au-Ge（001）和Au-Ge（hhk）表面的地址。我们的子项目提供（时间依赖）原子几何形状，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实验组E1... E7和提供输入的现象学模型研究的子项目T2。

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.