Molecular Materials Research


The Molecular Materials Group is part of the Materials Science Division at Argonne National Laboratory. The focus of this group's work is synthesis and characterization of novel materials whose unique properties originate at the molecular level. The length scales range from the atomistic level to polymers. The group's expertise includes self assembly, organic synthesis, crystal growth, single crystal X-ray diffraction, nuclear magnetic resonance (NMR) electron spin resonance (ESR) spectroscopy, magnetic susceptibility and electrical transport measurements, and Raman spectroscopy. The Molecular Materials Group also has a sizable computational effort based on electronic structure calculations and molecular dynamics simulations to provide insight into the properties of new materials. We have numerous collaborations within Argonne as well as with chemists and physicists around the world. Some of the group members have affiliations with the Chemistry Division (CHM) and Center for Nanoscale Materials (CNM).

Synthesis and Characterization

Our expertise in synthesis is being used to assemble 1-D, 2-D, and 3-D structures with unique nanoscale control and tailored to give conducting, magnetic, and catalytic properties in a fascinating regime. These materials are of fundamental and technological interest. Among the materials are

  • Nanoparticle composites to exploit the novel properties of organized arrays of nanoparticles for electronic, magnetic, or photonic applications.
  • Nanoporous materials for use as catalysts, hosts for clusters, and templates for nanowires, nanotubes, nanodots, etc.
  • Patterned surfaces and thin films from soft matter such as diblock copolymers and organic metals for molecular and/or hybrid electronics.

Another part of our program involves the design, synthesis, and characterization of nanostructured materials incorporating biomolecule arrays that exploit the capabilities of biological molecules to store and transduce energy. Among the material being investigated are

  • Use polymer-grafted, lipid-based complex fluids for the formation of functionally-active, hierarchically-structured and vectorial-ordered arrays of proteins in synthetically-derived scaffolds.
  • The integration of the proteo-complex fluids into rigid mesoporous inorganic frameworks and modification of the frameworks to tailor electronic transport and photon-induced processes between the biomolecules and the host.
  • The interfacing of the proteo-complex fluids with carbon based electrode surfaces and modification of the interface to tailor field-induced ionic transport processes at the interface.


The computational studies are being done to provide insight into the energetics, dynamics, and structures of new materials at the molecular level. State-of-the-art quantum chemical methods are being developed for accurate energy calculations that have applications in modeling chemical vapor deposition reactions, combustion reactions, catalysis mechanisms, atmospheric chemistry, etc. These and other methods are being applied to investigations of new materials such as nanocrystalline diamond, polymer electrolytes for use in lithium batteries, diblock copolymers, and nanoparticles. Studies are also being carried out on surface reactions including reaction mechanisms of diamond thin film growth, functionalization of diamond, catalytic reaction mechanisms in nanoporous materials, and electrode/electrolyte interfaces important in fuel cells.


The group maintains several state-of-the-art facilities including an X-ray diffractometer, atomic force microscope, and a Beowulf cluster.