Theoretical investigation of small fullerenes (C 28-32) and their N-substituted analogs

CHED 1113

Andrew Kus, akus@umflint.edu1, George Schoendorff, gschoend@umflint.edu1, M. Vaziri, mvaziri@umflint.edu2, and Jie Song, jiesong@umich.edu1. (1) Department of Chemistry and Biochemistry, University of Michigan - Flint, 303 E. Kearsley St., Flint, MI 48502, (2) Department of Physics, University of Michigan-Flint, 303 East Kearsley Street, Flint, MI 48502
The structure and stability of fullerenes with less than 60 carbons has been the subject of several experimental and theoretical studies. Among these small fullerenes C28 is theoretically considered to be the smallest possible stable fullerene, while the smallest one that has been synthesized to date is C36. Recent experimental studies have shown the possible existence of N-substituted heterofullerenes with less than 36 atoms. In this study, the properties of N-substituted analogs namely, C16N12, C18N12, and C20N12 were investigated at the Density Fuctional Theory (DFT) level and compared with the corresponding fullerenes C28, C30, and C32. The role of N-substitution will be discussed.
 

Undergraduate Research Poster Session: Physical Chemistry
2:00 PM-4:00 PM, Monday, 27 March 2006 Georgia World Congress Center -- Ex. Hall B4, Poster

Division of Chemical Education

The 231st ACS National Meeting, Atlanta, GA, March 26-30, 2006