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Publication Citation: Nanoscale Fullerene Compression of an Yttrium Carbide Cluster

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Author(s): Jianyuan Zhang; Fuhrer Tim; Wujun Fu; Jiechao Ge; Daniel W. Bearden; Jerry Dallas; Duchamp James; Kenneth Walker; Hunter Champion; Hugo Azurmendi; Kim Harich; Harry C. Dorn;
Title: Nanoscale Fullerene Compression of an Yttrium Carbide Cluster
Published: April 13, 2012
Abstract: The encapsulation of clusters (or small molecules) in spheroidal fullerene cages provides a unique isolated environment that is important in describing their shape, dynamics, and physical properties. For the case of yttrium carbide clusters, we find that the (Y2C2)4+ cluster adopts a nearly linear geometry in large fullerene cages (~C100) and a ,butterflyŠ structure in compressed smaller cages (~C80). Density functional theory (DFT) calculations support this prediction for the decreasingly smaller fullerene cage environments represented by Y2C2@D5(450)-C100, Y2C2@D3(85)-C92, and Y2C2@C3v(8)-C82. The latter two compounds were isolated and the 13C NMR results are in excellent agreement with the computational results. This ,bottoms-upŠ nanoscale approach of compressing isolated clusters by decreasing fullerene cage size can be extended to other clusters and small molecules encapsulated in fullerenes.
Citation: Journal of the American Chemical Society
Volume: 134
Pages: pp. 8487 - 8493
Keywords: NMR, fullerene, yttrium carbide
Research Areas: Nanoelectronics and Nanoscale Electronics, NMR