Nanoscale Fullerene Compression of an Yttrium Carbide Cluster

Jianyuan Zhang, Tim Fuhrer, Wujun Fu, Jiechao Ge, Daniel W. Bearden, Jerry Dallas, James Duchamp, Kenneth Walker, Hunter Champion, Hugo Azurmendi, Kim Harich, Harry C. Dorn

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83 Scopus citations

Abstract

The nanoscale parameters of metal clusters and lattices have a crucial influence on the macroscopic properties of materials. Herein, we provide a detailed study on the size and shape of isolated yttrium carbide clusters in different fullerene cages. A family of diyttrium endohedral metallofullerenes with the general formula of Y 2C 2n (n = 40-59) are reported. The high field 13C nuclear magnetic resonance (NMR) and density functional theory (DFT) methods are employed to examine this yttrium carbide cluster in certain family members, Y 2C 2@D 5(450)-C 100, Y 2C 2@D 3(85)-C 92, Y 2C 2@C 84, Y 2C 2@C 3v(8)-C 82, and Y 2C 2@C s(6)-C 82. The results of this study suggest that decreasing the size of a fullerene cage with the same (Y 2C 2) 4+ cluster results in nanoscale fullerene compression (NFC) from a nearly linear stretched geometry to a constrained "butterfly" structure. The 13C NMR chemical shift and scalar 1J YC coupling parameters provide a very sensitive measure of this NFC effect for the (Y 2C 2) 4+ cluster. The crystal structural parameters of a previously reported metal carbide, Y 2C 3 are directly compared to the (Y 2C 2) 4+ cluster in the current metallofullerene study.

Original languageEnglish (US)
Pages (from-to)8487-8493
Number of pages7
JournalJournal of the American Chemical Society
Volume134
Issue number20
DOIs
StatePublished - May 23 2012
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Catalysis
  • Chemistry(all)
  • Biochemistry
  • Colloid and Surface Chemistry

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