On the structure and normal modes of hydrogenated Ti-fullerene compounds
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 C60T...
| Autores principales: | , , |
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| Formato: | Artículo |
| Lenguaje: | inglés |
| Publicado: |
2012
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| Materias: | |
| Acceso en línea: | http://eprints.uanl.mx/8917/1/On%20the%20structure%20and%20normal%20modes%20of%20hydrogenated%20Ti-fullerene%20compounds.pdf |
| _version_ | 1824370867480559616 |
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| author | Tlahuice Flores, Alfredo Mejía Rosales, Sergio Galván, Donald H. |
| author_facet | Tlahuice Flores, Alfredo Mejía Rosales, Sergio Galván, Donald H. |
| author_sort | Tlahuice Flores, Alfredo |
| collection | Repositorio Institucional |
| description | 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. |
| format | Article |
| id | eprints-8917 |
| institution | UANL |
| language | English |
| publishDate | 2012 |
| record_format | eprints |
| spelling | eprints-89172017-01-13T20:40:30Z http://eprints.uanl.mx/8917/ On the structure and normal modes of hydrogenated Ti-fullerene compounds Tlahuice Flores, Alfredo Mejía Rosales, Sergio Galván, Donald H. Q Ciencias en General QC Física 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. 2012 Article PeerReviewed text en cc_by_nc_nd http://eprints.uanl.mx/8917/1/On%20the%20structure%20and%20normal%20modes%20of%20hydrogenated%20Ti-fullerene%20compounds.pdf http://eprints.uanl.mx/8917/1.haspreviewThumbnailVersion/On%20the%20structure%20and%20normal%20modes%20of%20hydrogenated%20Ti-fullerene%20compounds.pdf 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 |
| spellingShingle | Q Ciencias en General QC Física Tlahuice Flores, Alfredo Mejía Rosales, Sergio Galván, Donald H. On the structure and normal modes of hydrogenated Ti-fullerene compounds |
| thumbnail | https://rediab.uanl.mx/themes/sandal5/images/online.png |
| title | On the structure and normal modes of hydrogenated Ti-fullerene compounds |
| title_full | On the structure and normal modes of hydrogenated Ti-fullerene compounds |
| title_fullStr | On the structure and normal modes of hydrogenated Ti-fullerene compounds |
| title_full_unstemmed | On the structure and normal modes of hydrogenated Ti-fullerene compounds |
| title_short | On the structure and normal modes of hydrogenated Ti-fullerene compounds |
| title_sort | on the structure and normal modes of hydrogenated ti fullerene compounds |
| topic | Q Ciencias en General QC Física |
| url | http://eprints.uanl.mx/8917/1/On%20the%20structure%20and%20normal%20modes%20of%20hydrogenated%20Ti-fullerene%20compounds.pdf |
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