Study of Elect rochemica l Properties and Fr ee Energ ies of Electron Tran sfer a nd Reduc tion Potential for f ullerenes of C۲۰–C۳۶

Since the discovery of the fullerene in ۱۹۸۵ [۱] and up to now, spherical carbon clusters have been the focus of attention for a large number of sci en_ tific groups perform ing experim ental and th eoretical investigations of these clusters. Alr eady several tens of different fulle renes (including C۷۰, C۳ ۶, etc.) hav e been know n to date. In ۲۰۰۰, Pri nzbach et al. [۲] reveale d the smalle st possible fullerene, namely, the C۲۰ cluster in which the C–C bonds form only pentag ons and wh ich does not contain hexagons (unlike fullerenes with a la rger size). A t this stage, the C۲۰ an d C۳۶ fuller enes transform into meta stable defect configu rations wit h two adjacent “window s” on their surface, whereas a similar configuration of the C۶۰ fuller ene is unstab le and corresponds to a saddle stationary poi nt of the potential ener gy of the cluster. Calculations are ۱۵ presented for the four reduction potentials (Red.E) of fullerenes. The results were e xtended to calculate ¨G et of Red.E f or fullerenes C۲۰ to C۳۶.

کلیدواژه ها:

Fullerenes ، electr ochemical behaviors ، m olecular mo deling.