화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.118, No.27, 5098-5111, 2014
Vibrational Frequencies of Fullerenes C-60 and C-70 under Pressure Studied with a Quantum Chemical Model Including Spatial Confinement Effects
The equilibrium geometry structural and vibrational spectroscopic properties of fullerenes C-60 and C-70 under high pressure have been studied with a quantum-chemical computational approach in which ab initio calculations on a single fullerene molecule have been carried out within the polarizable continuum model framework to mimic pressure effects. The adopted approach has been revealed effective to explain the geometry variations and the frequency shifts observed experimentally.