Novel cross-disciplinary approach for identifying complex molecular adsorbates
Hybrid functional materials combine organic and inorganic components and have many advantageous properties. They are commonly utilized in emerging technologies, such as novel electronic devices and green energy solutions. Controlling the properties of these materials requires detailed knowledge of their atomic structure, in particular the configuration of molecular adsorbates in the hybrid organic-inorganic interface. Identifying the structure of bulky non-planar adsorbates is often unattainable, even with current state-of-the-art tools. Interpreting the structure of bulky molecules from atomic force microscopy (AFM) images is challenging, and finding the stable structures using quantum mechanical simulations is computationally intractable with conventional methods. In a recent work by Jari J盲rvi, Benjamin Alldritt, Ond艡ej Krej膷铆, Milica Todorovi膰, Peter Liljeroth and Patrick Rinke, a new cross-disciplinary method was developed to identify bulky adsorbates by combining artificial intelligence structure search with AFM simulations and experiments.
In this fresh approach, the stable model structures are first identified using the artificial intelligence tool, which was recently developed in CEST. The best candidate structures are scanned into stacks of images using AFM simulations with different heights of the microscope tip. The model structures are correlated to experiments by comparing image features in the stacks of simulated and experimental AFM images, which allows identifying the experimental configurations. In a recent article, J. J盲rvi et al. have demonstrated this method by identifying the structure of (1S)-camphor (a typical bulky molecule) on the Cu(111) surface. This material has been previously studied with AFM, but inferring the structure from the images has been inconclusive. Using this novel approach, they successfully identified three distinct configurations of (1S)-camphor on Cu(111) in the experiments.
The presented method can be applied to other adsorption structure search problems and combined with other experimental techniques. Analyzing single molecules is only the first step towards studying more complex molecular assemblies and subsequently the formation of monolayers. The acquired structural insight can help to optimize the functional properties of these materials.
The research article is published in Advanced Functional Materials and is now available online .
Read more news
Samu Taulu develops next-generation brain imaging methods
Associate Professor of neurostimulation and neuroimaging Samu Taulu develops more precise methods for understanding the brain
EAA Best Paper and Presentation Award for Young Researchers for postdoctoral researcher Thomas Deppisch
The awarded work shows how speech can be made clearer in noisy environments while still preserving directional cues
Professor Hanna Maylett: 鈥淲ithout time spent together, a shared vision cannot emerge鈥
According to Hanna Maylett, associate professor of film directing, a director doesn鈥檛 need to know all the answers; rather, their role is to create a process through which those answers can be discovered together.