Interaction in Li@Fullerenes and Li+@Fullerenes: First Principle Insights to Li-Based Endohedral Fullerenes

Spin Quantum Computing with Endohedral Fullerenes

Vibrational properties of noble gas endohedral fullerenes.

Analysis of IR and Raman spectra of Ar@C(60) and Kr@C(60) shows that the incorporation of noble gas atoms causes a blue shift of low energy vibrations, which have radial character, and a red shift of higher energy ones which have a tangential character movement. The mechanism of these phenomena is explained on the basis of ab initio numerical experiments with DFT and MP2 procedures. Methodologi...

Structural metastability of endohedral silicon fullerenes

Alex Willand,1 Matthias Gramzow,2 S. Alireza Ghasemi,1 Luigi Genovese,3 Thierry Deutsch,4 Karsten Reuter,2,5 and Stefan Goedecker1 1Department of Physics, Universität Basel, Klingelbergstr. 82, 4056 Basel, Switzerland 2Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin, Germany 3European Synchrotron Radiation Facility, 6 rue Horowitz, 38043 Grenoble, France 4INAC/SP2...

Site specific atomic polarizabilities in endohedral fullerenes and carbon onions.

We investigate the polarizability of trimetallic nitride endohedral fullerenes by partitioning the total polarizability into site specific components. This analysis indicates that the polarizability of the endohedral fullerene is essentially due to the outer fullerene cage and has insignificant contribution from the encapsulated unit. Thus, the outer fullerene cages effectively shield the encap...

Molecular motion of endohedral fullerenes in single-walled carbon nanotubes.

Spherical carbon cages of fullerene molecules interact by van der Waals forces to form close-packed arrangements in the solid state, such as the face-centered cubic lattice formed by C60 at room temperature. [1] Owing to the low directionality and low energy of the interfullerene interactions neutral fullerene molecules (such as C60) are freely rotating in the crystal at room temperature. Contr...