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

该项目将涉及3D （TiO2, SiO2）和2D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，以及表面的反应。它将侧重于理解分子-表面相互作用和表面分子自组装的机制。该项目与LCN和特拉维夫大学的扫描探针实验、新加坡国立大学的高分辨率STEM实验和中国东吴大学的电气测量合作的二维材料特性调查的广泛研究计划保持一致。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.