In our first [1], second [2] and fourth [4] paper, we used SPM simulations to identify a novel organic molecule and novel 2D materials synthesizable only through combination of classical wet and on-surface chemistry. The combination of experimental measurements and theoretical calculations confirmed atomic geometries. In works [1] and [4] it showed the occurrence of otherwise unstable eight-carbon rings both, that have not been synthetized and observed before. Our work also identified understand the electronic structures of the novel 2D materials [2, 4]. All these work opened a pathway-towards creation of materials with technically interesting properties, like magnetic ordering, or quantum hall effect The fourth work [4] was also publicly disseminated through Aalto webpages and Finnish translation was also sent to newspapers.
In our third paper [3] and our last work [5], we employed our SPM simulations and experiments in collaboration with machine learning. These were used for effective finding of the most stable molecular geometryof a bulky 3D molecule on a metallic surface [3] and electrostatic field around measured molecules [5]. Our simulations were crucial for identification of the experimentally observed geometries [3] and for creating the database to train the machine learning model [5]
Two further works are currently submitted to peer-reviewed-journals.
The work on this project was presented already on 6 conferences and workshops and also two university seminars. All the computational data and metadata for the published work were openly published on scientific databases, allowing for further reusability and next research.
The main project, was facing several difficulties mainly caused by employment of third-party open-source quantum chemistry code, which is one of few, that can be used for such calculations. These difficulties slowed down the project, however we ended up with working code [6], that is published on software repository GitHub, where is described with Wiki pages and is open to other scientists.
The main investigator participates on organizing talks discussing and covering topics of gender diversity and inclusiveness at Aalto University, School of Science.
Literature:
[1]K. Nakamura, et al., On-Surface Synthesis of a π-Extended Diaza[8]circulene, J. Am. Chem. Soc. 142, p. 11363–11369 (2020)
DOI: 10.1021/jacs.0c02534
Green open-access:
https://tinyurl.com/57b825z7(odnośnik otworzy się w nowym oknie)[2] L. Yan, et al., Synthesis and Local Probe Gating of a Monolayer Metal‐Organic Framework, Adv. Funct. Mater. 2021, 2100519 (2021)
DOI: 10.1002/adfm.202100519 (Open Access)
[3] J. Järvi, et al., Integrating Bayesian Inference with Scanning Probe Experiments for Robust Identification of Surface Adsorbate Configurations, Adv. Funct. Mater. 2021, 2010853 (2021)
DOI: 10.1002/adfm.202010853 (Open Access)
[4] Q. Fan,et al., Biphenylene network: A nonbenzenoid carbon allotrope, Science 372, 852-856 (2021)
DOI: 10.1126/science.abg4509
Green open access:
https://tinyurl.com/bdhskuyy(odnośnik otworzy się w nowym oknie)[5] N. Oinonen, et al., Electrostatic discovery atomic force microscopy, ACS Nano 16, 89–97 (2022)
DOI: 10.1021/acsnano.1c06840 (Open Access)
[6]
https://github.com/SINGROUP/KPFM_sim(odnośnik otworzy się w nowym oknie)
