Noble gas 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...

On the Stability of Endohedral Rare Gas Fullerenes

The stability of He@C60 and Ne@C60 is discussed in the context of a spherical model where the carbon atoms are smeared out into a uniform shell. The electronic properties of the sixty π electrons together with those of the central atom are treated in the Thomas-Fermi approximation. Simple electrostatic reasoning elucidates the nature of the radial stability of the complex. A method to include n...

Reactivity and regioselectivity of noble gas endohedral fullerenes Ng@C(60) and Ng(2)@C(60) (Ng=He-Xe).

Recently, it was shown that genuine Ng-Ng chemical bonds are present in the endohedral fullerenes Ng(2)@C(60) in the case of Ng=Xe, while it is more debatable whether a chemical bond exist for Ng=Ar and Kr. The lighter homologues with helium and neon are weakly bonded van der Waals complexes. The presence of a noble gas dimer inside the cage is expected to modify the exohedral reactivity of the...

Deterministic Computer Simulations of Noble Gas Disks Orbiting C60 Fullerenes

We present and discuss the results from multiple Molecular Dynamics computer simulations of thermal and mechanical stability of various noble gas discs placed around a central C60 fullerene molecule. First thermal stability is evaluated by changing the temperature while holding rotation constant. Without rotation and at low-temperature argon, krypton, and xenon show completely connected discs, ...

Spin Quantum Computing with Endohedral Fullerenes