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Arun K. Manna and Prof. Swapan K. Pati Computational Studies on Non-covalent Interactions of Carbon and Boron Fullerenes with Graphene ChemPhysChem 14

Version of Record online: 24 APR 2013 | DOI: 10.1002/cphc.201300155

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Bound by choice: Energetic and optoelectronic properties of various graphene–fullerene composites are investigated by DFT calculations (see picture). Both van der Waals and charge-transfer interactions need to be considered to assess the correct stability order of these weakly bound complexes. The composites show diverse electronic and optical properties, which suggest their potential in optoelectronic and photovoltaic devices applications.

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