Nanoscale Fullerene Compression of an Yttrium Carbide Cluster

Published

April 13, 2012

Author(s)

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

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

Pub Type

Journals

Keywords

NMR, fullerene, yttrium carbide

Citation

Zhang, J. , Tim, F. , Fu, W. , Ge, J. , Bearden, D. , Dallas, J. , James, D. , Walker, K. , Champion, H. , Azurmendi, H. , Harich, K. and Dorn, H. (2012), Nanoscale Fullerene Compression of an Yttrium Carbide Cluster, Journal of the American Chemical Society (Accessed December 14, 2024)