Dimerization of Endohedral Fullerene in a Superatomic Crystal
Abstract
We describe a solid state material created from the reaction of Ni9Te6(PEt3)8 and Lu3N@C80. The resulting superatomic crystal, [Ni12Te12(PEt3)8]2[(Lu3N@C80)2], contains dimers of Lu3N@C80 that form upon reduction of the fullerene through a single C−C bond at the triple hexagon junctions. The encapsulated Lu3N cluster displays an unprecedented orientation that is collinear and coplanar with the intercage carbon bond. Density functional theory calculations rationalize this unique bonding and relative orientation of the Lu3N clusters. Our structural and theoretical results provide new insights into the effect that the M3N cluster species has on the dimerization process of endohedral fullerenes.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Aug 28, 2017
- Source ID
- 10.1002/chem.201703203
Entities
People
- Anastasia Voevodin
- Antonio Rodríguez‐fortea
- Daniel W. Paley
- Edison Castro
- Josep M. Poblet
- Laura Abella
- Luis Echegoyen
- Luis M Campos
- Xavier Roy
Organizations
- Air Force Office of Scientific Research
- Columbia University
- Generalitat of Catalonia
- National Science Foundation
- University of Texas at El Paso