STM imaging and spectroscopy of diindeno-pyrene: theoretical modeling


DPG Frühjahrstagung der Sektion Kondensierte Materie (SKM) | event contribution
March 21, 2017 | Dresden, Germany

One of the most promising experimental techniques to build new atomic scale materials is surface assisted synthesis in UHV condition. For its characterization and analysis, scanning tunnelling microscopy and spectroscopy are main tools. Recently our group observed the synthesis of diindeno-pyrene molecules by deposition of dibromo-diphenyl-pyrene on Au(111). Our current research focuses on exploring the structure and electronic properties of this new molecule on Au(111) by STM imaging and finite-voltage spectroscopy. To support the experimental results, we developed a computational method based on the CP2K computational package, by combining the density functional theory (DFT), first principle molecular dynamics, and electron transport approach starting from the Tersoff-Hamann approximation. We also used the Elastic scattering quantum chemistry approach (ESQC) for molecular transport to simulate the STM topography and dI/dV spectroscopy images. Using the localized/projected molecular orbital method, we analyze the molecular orbitals, energy alignment and electron density of states. The results of the theoretical modelling indicate good agreement with the experimental results.


Authors

STM imaging and spectroscopy of diindeno-pyrene: theoretical modeling


DPG Frühjahrstagung der Sektion Kondensierte Materie (SKM) | event contribution
March 21, 2017 | Dresden, Germany

One of the most promising experimental techniques to build new atomic scale materials is surface assisted synthesis in UHV condition. For its characterization and analysis, scanning tunnelling microscopy and spectroscopy are main tools. Recently our group observed the synthesis of diindeno-pyrene molecules by deposition of dibromo-diphenyl-pyrene on Au(111). Our current research focuses on exploring the structure and electronic properties of this new molecule on Au(111) by STM imaging and finite-voltage spectroscopy. To support the experimental results, we developed a computational method based on the CP2K computational package, by combining the density functional theory (DFT), first principle molecular dynamics, and electron transport approach starting from the Tersoff-Hamann approximation. We also used the Elastic scattering quantum chemistry approach (ESQC) for molecular transport to simulate the STM topography and dI/dV spectroscopy images. Using the localized/projected molecular orbital method, we analyze the molecular orbitals, energy alignment and electron density of states. The results of the theoretical modelling indicate good agreement with the experimental results.


Authors