Advances in scanning probe microscopy (SPM), such as scanning tunneling microscopy and atomic force microscopy, have made it possible to elucidate chemical processes on solid surfaces, including molecular adsorption and reactions, at atomic or even at subatomic scale. Nevertheless, to understand the microscopic details of the chemical processes on surfaces, precision modeling and analysis via atomistic simulations based on electronic structure theory are indispensable.
In this talk, I will introduce selected results obtained through close collaboration between precise SPM measurements and high-accuracy density functional theory calculations, focusing on the series of processes from molecular adsorption on surfaces, to imaging, and to manipulating an individual molecule by the SPM tip [1,2].
References:
[1] A. Shiotari, et al., Manipulable Metal Catalyst for Nanographene Synthesis, Nano Lett. 20, 8389 (2020).
[2] K. Iwata, R. Kuno, I. Hamada, H. Sakurai, and Y. Sugimoto, Force-Induced Inversion of Bowl-Shaped Molecule Sumanane (unpublished).