The thermodynamic properties of fullerene hydrides C60H2n

Fullerenes

“…41 42 The thermodynamic parameters in the ideal gas state of C 60 H 2 , C 60 H 18 and C 60 H 60 have been analyzed using DFT at the B3LYP/6-31G* level. 43 DFT studies of fullerene hydride C 60 H 2 and C 60 H 4 showed the improvement in hole-transport property of the fullerene materials by hydrogenation. The study gives a clear guideline for the theoretical design of useful materials, and could open a way to the engineering of organic devices.…”

Fulleranes

“…The above cited papers Popov et al 2001; do not contain the complete set of (96 × 3 -6) = 282 wavenumbers of normal vibrations for the C 60 H 36 isomers required for calculation of the vibrational contributions to thermodynamic properties. These frequencies were calculated for C 60 H 2n and some other hydrocarbons using the B3LYP/6-31G* method in (Karpushenkava et al 2007a;Karpushenkava and Kabo 2008).…”

“…and fullerane C The contribution � sub H o m '(C 60 ) is the sublimation enthalpy for hypothetical rigid crystal. It was calculated as a sum of the sublimation enthalpy of C 60 at T = 298.15 K and the enthalpy of the solid-phase transition (Karpushenkava and Kabo 2008):…”