화학공학소재연구정보센터
Journal of Physical Chemistry, Vol.99, No.45, 16804-16806, 1995
Application of a Spherically Averaged Potential to Solid C-70 in the Disordered Phase
A spherically averaged potential was used to calculate solid state properties for C-70 in the disordered fee phase. Each molecule was treated as a spherical shell of 70 carbons with radius of 3.8 Angstrom determined by fitting the equation of state to the experimental X-ray powder diffraction data, The anharmonic properties were treated by using the extended Mie-Gruneisen theory, This approach enabled us to compute compressibility and thermal expansion as well as the phase transition point between the solid and the vapor phases of C-70 The calculated enthalpy of sublimation, 193 kJ/mol, lies within the range of measured heats, while the predicted sublimation point of 1023 K is higher than the experimentally determined one.