Platelets and inorganic fullerenes on metal surfaces

从理论上研究了沉积在金属表面的(MoS_2)_n等层状半导体团簇的性质。与Si或GaAs相比，这些材料可能的优点是没有悬挂键、表面态和表面重建。团簇在化学计量上可以是饱和的，并且在化学上是惰性的，允许在环境条件下使用。电子传输不会受到配位体外壳的影响。我们将首先研究“自由”(MeX2)n团簇的几何和电子结构。主要的问题是：是否存在小的富勒烯结构或形成簇状的平面血小板？魔术数字存在吗？对于这两个几何构型，HOMO-LUMO间隙的大小依赖于什么？然后模拟了质量选择团簇离子在金属表面的“软着陆”，研究了团簇-表面和团簇-团簇相互作用。血小板形成金属-半导体纳米接触，接触面积可调且定义良好。将研究电荷转移和势垒高度。这种纳米接触的输运特性可以用格林函数技术来研究。理论研究将伴随着相应的实验。

The properties of clusters of layered semiconductors like (MoS2)n deposited on metal surfaces are studied theoretically. The possible advantages of these materials compared to Si or GaAs are the lack of dangling bonds, surface states and surface reconstruction. The clusters may be stochiometrically saturated and chemically inert allowing use at ambient conditions. Electric transport will not be influenced by a shell of ligands. The geometric and electronic structure of "free" (MeX2)n clusters will first be studied. The main questions are: Do small fullerene-like structures exist or form the clusters planar platelets? Do magic numbers exist? What is the size dependence of the HOMO-LUMO gap for both geometries? Then the "soft landing" of mass-selected cluster ions on metal surfaces will be simulated and the cluster-surface and cluster-cluster interactions are studied. Platelets form metal-semiconductor nanocontacts with an adjustable and well-defined contact area. Charge transfer and barrier heights will be studied. The transport properties of such nano-contacts can be investigated using Greens function techniques. The theoretical investigations will be accompanied by corresponding experiments.