Two classes of trimetal nitride metallofullerenes, Sc3N@C n (n=68, 78) and MxSc3-xN@C80 (x=0-2), are investigated by Density Functional Theory with respect to their electronic properties and related geometric, energetic, and magnetic features. The substantial electron transfer from the metallic core to the fullerene cage makes these systems promising candidates for nonlinear optical devices. Pronounced magnetic effects associated with complexes that enclose lanthanide constituents suggest their suitability as contrast agents in biomedical imaging.
| Identifer | oai:union.ndltd.org:ETSU/oai:dc.etsu.edu:etsu-works-18371 |
| Date | 01 December 2009 |
| Creators | Hagelberg, Frank, Wu, Jianhua |
| Publisher | Digital Commons @ East Tennessee State University |
| Source Sets | East Tennessee State University |
| Detected Language | English |
| Type | text |
| Source | ETSU Faculty Works |
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