https://www.sciencedaily.com/releases/2019/10/191025094030.htm

The insights gathered by Cabrera-Trujillo's team could make it easier for researchers to engineer atomic clusters for specific applications. These could include nanoparticles containing two different metals, which are highly effective in catalysing chemical reactions. Their updated methods provided new ways to determine the structural properties of clusters, the ways in which they convert energy to different forms, and the potential forces between atoms. The technique was also able to distinguish the surrounding environments of atoms in the cores of clusters, and on their surfaces. Ultimately, this allowed the researchers to distinguish between distinctive shapes, including icosahedrons, octahedrons, and simple pancakes. They were also able to identify amorphous shapes, which contain no discernible mathematical order.

Cabrera-Trujillo and his colleagues achieved this by reconsidering how simulations should identify the crystal structures of clusters. They then proved the effectiveness of their technique by defining the varying shapes of gold-copper nanoalloys containing between 38 and 933 atoms. The updated technique could now help researchers to more effectively assess how ordered or disordered atomic clusters are. This could potentially allow more widespread applications in the future.