| 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 “butterfly” 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-up” 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: |
NMR, Nanoelectronics and Nanoscale Electronics |
