NMR Theoretical Studies of Trapped Cations inside Fullerenes
Yazarlar (1)
| Makale Türü | Özgün Makale (Uluslararası alan indekslerindeki dergilerde yayınlanan tam makale) | ||
| Dergi Adı | Research & Development in Material Science | ||
| Dergi ISSN | 2576-8840 | ||
| Dergi Tarandığı Indeksler | |||
| Makale Dili | İngilizce | Basım Tarihi | 10-2018 |
| Makale Linki | https://www.academia.edu/download/116785226/RDMS.000687.pdf | ||
| UAK Araştırma Alanları |
Fen Bilimleri ve Matematik
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| Özet |
| To probe the ability of Cations to enter, we have calculated the charge and NMR parameters of a direct diffusion pathway for H+, Li+, Na+, K+ Cations to move through the C 60, C 70 and C 80 fullerenes with density functional theory (DFT) technique. These Cations could easily diffuse along the central axis of C 60, C 70 and C 80 fullerenes with distance of 4.9, 3.678, 2.433, 1.249 and in the center of cage system. In this work, the charge and NMR calculations with B3LYP/6-31+ G**/6-31++ G** levels have indicated that the Cationic fullerene cages are very stable molecules and do not have the reactivity associated with ordinary empty fullerenes. A common feature of these curves has characterized by three local minima which has located near the H+, Li+, Na+, K+ that hydrogen, lithium and sodium Cations had a good agreement and potassium Cation had a little deviation in NMR parameters. Also, In all FH+, FLi+, FNa+, and FK+ systems, the charge has transferred between ion and fullerene and then fullerene has been achieved the positive charge. These compounds can be miniaturized electronics beyond the micro electromechanical scale currently used in electronics. |
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