Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 15, Issue 41, Pages 18030-18038Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c3cp53273a
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Funding
- Laboratorio Interdipartimentale di Chimica Computazionale (LICC) of the University of Padova
- Caspur (Rome) through a Standard HPC Grant
- Universita di Padova [PRAT CPDA103095]
- MIUR [PRIN 2010N3T9M4_001, FIRB RBAP11C58Y_003]
- Fondazione CARIPARO (Nano-Mode - Progetti di Eccellenza)
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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 properties have been computed. The results show that encapsulation leads to appreciable variation in the characteristic resonances thus offering a useful tool for a spectroscopic identification of these species.
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