Owing to high surface to volume ratios and chemical potential, nanoparticles possess unique optical, electrical, and thermal properties, which constitute the basis of novel applications in sensing, catalysis, nanoelectronics, bio-tagging etc. Despite the great advances in the synthesis, the total structure determination of nanoclusters still remains to be a major challenge. Recently Hyung J. Kim and their colleagues have reported the synthesis and crystal structure of a nanocluster composed of 23 silver atoms capped by 8 phosphine and 18 phenylethanethiolate ligands in the journal of Nature Communications.
Nature Communications, co-authored by Giannis Mpourmpakis, and PhD candidate Michael Taylor, offers a possible way to unravel these mysteries, with the help of computer simulations. “In applying our new theory, we aim to accelerate discovery and application,” said Mpourmpakis. From molecular carriers for targeted drug delivery to systems for energy generation and storage to solar cells, this research could help.