کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
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5372933 | 1504194 | 2016 | 11 صفحه PDF | دانلود رایگان |
Structures of mono-metallofullerenes M@C80 (MÂ =Â Ca, Sr, and Ba) that separated in early experiment are determined owning the C2v(31920)-C80 cage. The change rule of properties for M@C80 (MÂ =Â Ca, Sr, and Ba) influenced by different inner metal are discussed. As the trapped metal changes from calcium to barium, performance of thermodynamic stabilities for M@C2v(31920)-C80, M@C2v(31922)-C80, and M@D5h(31923)-C80 are significantly different. Orbital analysis suggests that the lowest unoccupied molecular orbitals (LUMOs) of Ca@C2v(31920)-C80 and Ca@D5h(31923)-C80 are mostly located on the trapped metal, whereas reduction reactions of Ca@C2v(31920)-C80 and Ca@D5h(31923)-C80 occur on the fullerene cage. Natural electron configuration analyses demonstrates that the decentralized electron back-donation of Ba@C2v(31920)-C80 would take responsible for the instability of itself. Electronic properties such as electron affinities and ionization potentials are significantly affected by encapsulated metal are also found. Computational UV-visible-NIR spectra for M@C2v(31920)-C80 (MÂ =Â Ca, Sr, Ba) are in perfect accord with the spectra obtained experimentally.
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Journal: Chemical Physics - Volume 474, 2 August 2016, Pages 7-17