On the structure and normal modes of hydrogenated Ti-fullerene compounds

Tlahuice Flores, Alfredo y Mejía Rosales, Sergio y Galván, Donald H. (2012) On the structure and normal modes of hydrogenated Ti-fullerene compounds. Journal of nanoparticle research. pp. 1-10. ISSN 1388-0764

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When titanium covers a C60 core, the metal atoms may suppress the fullerene’s capacity of storing hydrogen, depending on the number of Ti atoms covering the C60 framework, the Ti–C binding energy, and diffusion barriers. In this article, we study the structural and vibrational properties of the C60TiHn (n = 2, 4, 6, and 8) and C60Ti6H48 compounds. The IR spectra of C60TiHn compounds have a maximum attributable to the Ti–H stretching mode, which shifts to lower values in the structures with n = 4, 8, while their Raman spectra show two peaks corresponding to the stretching modes of H2 molecules at apical and azimuthal positions. On the other hand, the IR spectrum of C60Ti6H48 shows an intense peak due to the Ti–H in-phase stretching mode, while its Raman spectrum has a maximum attributed to the pentagonal pinch of the C60 core. Finally, we have found that the presence of one apical H2 molecule enhances the pentagonal pinch mode, becoming the maximum in the Raman spectrum.

Tipo de elemento: Article
Palabras claves no controlados: Raman, Hydrogen storage, Coated fullerene, Transition metals, Infrared, Atomic clusters
Materias: Q Ciencia > Q Ciencias en General
Q Ciencia > QC Física
Divisiones: Ciencias Físico Matemáticas
Usuario depositante: Dr. Sergio J. Mejia Rosales
Tlahuice Flores, Alfredotlahuicef@gmail.comNO ESPECIFICADO
Fecha del depósito: 02 Feb 2016 22:34
Última modificación: 13 Ene 2017 20:40
URI: http://eprints.uanl.mx/id/eprint/8917

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