Original Date: 01/23/1995
Revision Date: 01/18/2007
Information : Computer-Aided Molecular Design - Fullerenes
Sandia National Labs performed computer-intensive quantum chemistry modeling to determine the structure and energetics of a newly discovered allotrope of carbon named a fullerene. Fullerenes are the third structural form (or allotrope) of carbon. Discovered in late 1990, this new allotrope is being intensely investigated in universities, industry, and at Sandia-California.
Fullerenes are geometrically hollow spheroidal arrays of carbon hexagonal and pentagonal rings formed into a geodesic dome-like structure and have possible use in advanced materials in electronic, optical, structural, and high energy (rocket fuel) applications. Fullerenes may also have potential as lubricants, filters, catalysts, and pharmaceuticals. The material is still being studied and characterized in some of its isomeric forms.
The work at Sandia - California is largely computational with some experimental synthesis. The modeling uses very large quantum chemistry software programs that solve Shroedinger's equation in the Hartree-Fock Approximation for these very complex isomers such as C60H2. The codes predict the lowest energy isomeric states using a geometric relaxation of the crystal lattice, a task that may require up to five CPU days on a Cray Y-MP computer. Once the lowest energy isomers are predicted, they are analyzed to determine if their energy levels are sufficiently below the higher levels to warrant attempting an experimental synthesis. Standard analytical chemistry tools such as Mass-Spec, high pressure liquid chromatography, nuclear magnetic resonance, as well as ultraviolet and visible spectroscopy were used to verify the presence of the structure.
This pioneering work in the basic materials science arena should be followed closely for possible uses.
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