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Researchers from East Tennessee State University Describe Findings in Fullerenes (Aggregates of PCBM molecules: A computational study)

August 15, 2014

By a News Reporter-Staff News Editor at Science Letter -- Investigators discuss new findings in Fullerenes. According to news reporting originating from Johnson City, Tennessee, by NewsRx correspondents, research stated, "Small clusters of [6,6] phenyl-C61-butyric acid methyl ester (PCBM) molecules are analyzed with respect to their equilibrium geometries and associated electronic as well as energetic properties. Plane wave density functional theory (PWDFT) computations, assisted by molecular dynamics (MD) simulations, are performed on systems of the form PCBMn (n = 1-5)."

Our news editors obtained a quote from the research from East Tennessee State University, "The bonding operative in these units is described as a cooperation between H-O bonding, involving the C5H9O2 groups of the PCBM molecule, and fullerene-fullerene attraction. The maximally stable structures identified tend to include a dimer motif that combines both interaction modes. The great importance of van-der-Waals effects in stabilizing the studied clusters is demonstrated by comparing the PCBM3 series with and without inclusion of a van-der-Waals term in the PWDFT procedure. The two approaches yield reverse orders of stability."

According to the news editors, the research concluded: "A decreasing tendency in the Kohn-Sham HOMO-LUMO gaps of PCBMn with the cluster size may be used to monitor PCBM aggregation in the active layer of organic photovoltaic devices by optical spectroscopy."

For more information on this research see: Aggregates of PCBM molecules: A computational study. International Journal of Mass Spectrometry, 2014;365():225-231. International Journal of Mass Spectrometry can be contacted at: Elsevier Science Bv, PO Box 211, 1000 Ae Amsterdam, Netherlands. (Elsevier -; International Journal of Mass Spectrometry -

The news editors report that additional information may be obtained by contacting A. Kaiser, East Tennessee State University, Dept. of Phys & Astron, Johnson City, TN 37614, United States. Additional authors for this research include M. Probst, H.A. Stretz and F. Hagelberg (see also Fullerenes).

Keywords for this news article include: Tennessee, Fullerenes, Johnson City, United States, Nanotechnology, Emerging Technologies, North and Central America

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Source: Science Letter

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