A Finnish-Chinese research group conducted a notable study of nanomaterials with the help of PRACE resources

Researchers in the universities of Jyväskylä and Xiamen have discovered a novel way to make functional macroscopic crystalline materials out of nanometer-size 34-atom silver-gold intermetallic clusters. The study was computationally challenging but access to a supercomputer helped the researchers to do important simulations and overcome the challenge. 

Prof. Hannu Häkkinen from University of Jyväskylä led the theoretical work and was in charge of the computational simulation methodologies. Last year, PRACE (Partnership for Advanced Computing in Europe) granted 35 400 000 core hours to his research team on MareNostrum 4 supercomputer which is located in the Barcelona Supercomputing Center in Spain. The granted computing resources belong to the so called Tier-0 class which includes the most efficient supercomputers in Europe. The resources were granted under PRACE Project Access Call 18.

–  Theoretical modeling of this material was quite challenging due to a large-scale model we had to build to account for the correct periodicity of the polymer crystal. To this end, we benefited very much of having access to some of the largest supercomputers in Europe, says Academy Professor Hannu Häkkinen in University of Jyväskylä’s press release.

Also PhD student Elli Selenius and researcher Sami Malola from Häkkinen´s group participated in the international collaboration. The work by Häkkinen’s group was supported by the Academy of Finland. The theoretical characterization of the material was carried out in Jyväskylä and synthesis of the material and its electrical properties were investigated in Xiamen. The research was published online in Nature Communications on May 6, 2020.

University of Jyväskylä’s press release (6.5.2020)
The research article in Nature Communications (6.5.2020)
 

Figure a: visualization of a linear polymer of the 34-atom silver-gold clusters with the intercluster metal-metal bonding in the horizontal direction (gold: orange, silver: green, ligand molecules (ethynyladamantane) are shown by grey sticks). Figure b: shows the packing of metal atoms in the cluster polymer in a view rotated 90 degrees about the horizontal axis. Credit: Peng Yuan / Xiamen University