Actualités
Publication d\'article : O. Motapon. Influence of endohedral confinement of atoms on structural and dynamical properties of the C60 fullerene
Publié le : 2017-08-11 11:21:50
Abstract
The influence of encapsulated atoms in the structural and dynamical properties of C60 in A@C60 complexes is studied in the framework of the Density Functional Theory using Density of states and the theoretical Electron Energy Loss Spectroscopy. It is shown that C60 preserves its spherical geometry no matter the equilibrium position of the encapsulated atom. The Infrared and Raman spectra of the H@C60, He@C60 and Ne@C60 complexes are found not to differ significantly from that of C60 whereas those for Li@C60 and Na@C60 exhibit more peaks. The analysis shows that the changes on the cage properties come from inside it.
http://www.sciencedirect.com/science/article/pii/S0009261417307510
