Chemical Engineers Develop New Theory to Build Improved Nanomaterials

Thanks partly for their distinct electronic, optical and chemical qualities, nanomaterials are employed in a wide array of diverse applications from chemical production to medicine and lightweight-emitting devices. However when presenting another metal within their structure, also referred to as "doping," researchers are unsure which squeeze metal will occupy and just how it'll modify the overall stability from the nanocluster, therefore growing experimental some time and costs.

However, researchers in the College of Pittsburgh's Swanson School of Engineering allow us a brand new theory to higher predict how nanoclusters will behave whenever a given metal is brought to their structure. The research, "Thermodynamic Stability of Ligand-Protected Metal Nanoclusters," was featured around the cover from the ACS Journal of Physical Chemistry Letters. Co-authors are Giannis Mpourmpakis, the Bicentennial Alumni Faculty Fellow and Assistant Professor of Chemical and Oil Engineering in the Swanson School, and PhD candidate and NSF Graduate Fellow Michael Taylor. Their findings interact with previous research centered on designing nanoparticles for catalytic applications.

"Engineering the dimensions, shape and composition of nanoclusters is a method to control their natural qualities," Dr. Mpourmpakis stated. "Particularly, Ligand-protected Au (gold) nanoclusters really are a type of nanomaterials in which the precise charge of their size continues to be achieved. Our research aimed to higher predict how their bimetallic counterparts are now being created, which may let us easier predict their structure without excess learning from mistakes experimentation within the lab."

The study, finished in Dr. Mpourmpakis' Computer-Aided Nano and Lab (C.A.N.E.LA.), enabled these to computationally predict the precise dopant locations and concentrations in ligand-protected Au nanoclusters. Additionally they learned that their lately developed theory, which described the precise sizes of experimentally synthesized Au nanoclusters, seemed to be relevant to bimetallic nanoclusters, that have increased versatility.

"This computational theory is now able to accustomed to accelerate nanomaterials discovery and guide experimental efforts," Dr. Mpourmpakis stated. "In addition, by testing this theory on bimetallic nanoclusters we have the possibility to build up materials that exhibit tailored qualities. This will have a tremendous effect on nanotechnology."

Computational support was supplied by the College of Pittsburgh Center for Research Computing and also the NSF Extreme Science and Engineering Discovery Atmosphere.