A computational study of entropy rules for charged fullerenes

摘要: Thermochemical data on fullerenes are relatively scarce. However, some thermochemical information can be derived from gas-phase experiments using the Knudsen cell mass spectrometry method. The third-law treatment carried out observed data, though one has to make crucial presumption that change in thermodynamic potential ΔΦ T o course of reactions considered is negligible: =0. It would difficult check directly experiment, but it checked computationally. Model like C60+ 70 − = 60 +70 selected. and standard entropy ΔS computed. For example, at a temperature T=1000 K, changes for reaction evaluated SAM1 method =1.513 cal/(mol K) =−0.054 K). Overall, computations support critical presumption.