Modelling of molecular adsorption at surfaces of 3D and 2D materials

该项目将涉及三维(二氧化钛、二氧化硅)和二维材料(如黑磷、h-BN等)表面的量子力学和经典分子动力学模拟，它们与气体分子的相互作用，电子辐照对材料结构的影响，以及表面上的反应。它将侧重于了解分子-表面相互作用和分子在表面自组装的机制。该项目与LCN和特拉维夫大学的扫描探针实验以及新加坡国立大学的高分辨率STEM实验和苏州大学的电学测量合作，研究2D材料的性质的广泛研究计划相一致，中国。研究结果将对我们理解这些材料在传感器和纳米电子器件中的性能具有重要意义。

The project will involve quantum-mechanical and classical molecular dynamics simulations of surfaces of 3D (TiO2, SiO2) and 2D materials, such as black Phosphorus, h-BN and others, their interaction with gas molecules, the effects of electron irradiation on the structure of materials, and reactions at surfaces. It will focus on the understanding the mechanisms of the molecule-surface interactions and molecular self-assembly at surfaces. The project is aligned with an extensive research program on investigation of the properties of 2D materials in collaborations with the scanning probe experiments at LCN and the Tel Aviv University as well as high resolution STEM experiments at NUS, Singapore and electrical measurements in Soochow University, China. The results will be important for our understanding of performance of these materials in sensors and nano-electronic devices.