By: Mike Williams, Rice University
Rice University researchers have modeled a nanoscale sandwich, the first in what they hope will become a molecular deli for materials scientists.
Their recipe puts two slices of atom-thick graphene around nanoclusters of magnesium oxide that give the super-strong, conductive material expanded optoelectronic properties.
Rice materials scientist Rouzbeh Shahsavari and his colleagues built computer simulations of the compound and found it would offer features suitable for sensitive molecular sensing, catalysis and bio-imaging. Their work could help researchers design a range of customizable hybrids of two- and three-dimensional structures with encapsulated molecules, Shahsavari said.
The research appears this month in the Royal Society of Chemistry journal Nanoscale.
The scientists were inspired by experiments elsewhere in which various molecules were encapsulated using van der Waals forces to draw components together. The Rice-led study was the first to take a theoretical approach to defining the electronic and optical properties of one of those “made” samples, two-dimensional magnesium oxide in bilayer graphene, Shahsavari said.
“We knew if there was an experiment already performed, we would have a great reference point that would make it easier to verify our computations, thus allowing more reliable expansion of our computational results to identify performance trends beyond the reach of experiments,” Shahsavari said.