화학공학소재연구정보센터
Chemical Physics Letters, Vol.685, 395-400, 2017
Influence of endohedral confinement of atoms on structural and dynamical properties of the C-60 fullerene
The influence of encapsulated atoms in the structural and dynamical properties of C-60 in A@C-60 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 C-60 preserves its spherical geometry no matter the equilibrium position of the encapsulated atom. The Infrared and Raman spectra of the H@C-60, He@C-60 and Ne@C-60 complexes are found not to differ significantly from that of C-60 whereas those for Li@C-60 and Na@C-60 exhibit more peaks. The analysis shows that the changes on the cage properties come from inside it. (C) 2017 Elsevier B.V. All rights reserved.