Search results for "Encapsulated buckyonion"

Spectroscopic signatures of the carbon buckyonions C60@C180 and C60@C240: a dispersion-corrected DFT study

2013

We have investigated, using dispersion corrected DFT methods, the structure and the spectroscopic properties of carbon buckyonions C-60@C-180 and C-60@C-240. C-60, C-180 and C-240 showed a noticeable variation of their geometries in C-60@C-180 and C-60@C-240, upon encapsulation. Inclusion of the dispersion correction term in the calculations has a significant effect on the geometry. C-60@C-180 has a large positive interaction energy, while for C-60@C-240 a negative value is found indicating that only C-240 can easily accommodate C-60. In both cases dispersion interactions strongly contribute to the stabilization of the complexes. Vibrational frequencies, electronic transitions and NMR prope…