Exohedral silicon fullerenes: SiNPtN∕2 (20⩽N⩽60)

Exohedral silicon fullerenes: SiNPtN/2 (20≤N≤60)

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...

Electronic Properties of Hydrogen Adsorption on the Silicon- Substituted C20 Fullerenes: A Density Functional Theory Calculations

The B3LYP/6-31++G** density functional calculations were used to obtain minimum geometries and interaction energies between the molecular hydrogen and nanostructures of fullerenes, C20 (cage), C20 (bowl), C19Si (bowl, penta), C19Si (bowl, hexa). The H2 molecule is set as adsorbed in the distance of 3Å at vertical position from surface above the pentagonal and hexagonal sites of nanostructures. ...

Structural and thermal properties of silicon-doped fullerenes

Extensive Molecular Dynamics simulations have been performed to investigate the structural and thermal properties of Si-doped fullerenes containing one and two silicon atoms. Both, a many-body potential and ab initio Density Functional Theory ~DFT! have been used to investigate the structural features of the heterofullerenes. The competition between the exohedral and the substitutional types of...

Functionalization of Endohedral Metallofullerenes with Reactive Silicon and Germanium Compounds.

Exohedral derivatization of endohedral metallofullerenes (EMFs) has been exploited as a useful method for characterizing the structural and chemical properties of EMFs, and for functionalizing them for potential applications. The introduction of heteroatoms, such as electropositive silicon atoms, to fullerene cages is a novel functionalization method that remarkably affects the electronic chara...