Researchers at the Nanoscience Center and Faculty of Information Technology in the University of Jyväskylä, Finland, have achieved a significant step forward in predicting atomic structures of hybrid nanoparticles.
A research article published in Nature Communications (“A Method for Structure-Prediction of Metal-Ligand Interfaces of Hybrid Nanoparticles”), demonstrates a new algorithm that ”learns” to predict binding sites of molecules at the metal-molecule interface of hybrid nanoparticles by using already published experimental structural information on nanoparticle reference systems.
The algorithm can in principle be applied to any nanometre-size structure consisting of metals and molecules provided that some structural information already exists on the corresponding systems
Nanometre-sized hybrid metal nanoparticles have many applications in different processes, including catalysis, nanoelectronics, nanomedicine and biological imaging. Often it is important to know the detailed atomic structure of the particle in order to understand its functionality. The particles consist of a metal core and a protecting layer of molecules.
High-resolution electron microscopes are able to produce 3D atomic structures of the metal core, but these instruments cannot detect the molecular layer that consists of light atoms such as carbon, nitrogen and oxygen.
The new algorithm published by the researchers in Jyväskylä helps to create accurate atomic models of the particles’ total structure enabling simulations of the metal-molecule interface as well as of the surface of the molecular layer and its interactions with the environment.
The algorithm can also rank the predicted atomic structural models based on how well the models reproduce measured properties of other particles of similar size and type.
”The basic idea behind our algorithm is very simple. Chemical bonds between atoms are always discrete, having well-defined bond angles and bond distances. Therefore, every nanoparticle structure known from experiments, where the positions of all atoms are resolved accurately, tells something essential about the chemistry of the metal-molecule interface.

Image Credit:   Sami Malola, University of Jyväskylä

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