화학공학소재연구정보센터
Chemical Physics Letters, Vol.337, No.1-3, 176-180, 2001
A theoretical investigation of the near-edge X-ray absorption spectrum of hexa-peri-hexabenzocoronene
The near-edge X-ray absorption spectrum of hexa-peri-hexabenzocoronene has been simulated by density functional theory techniques using transition state and full core hole potentials. The total spectrum is found to be a composition of multiple structure in the subspectra of the symmetry unique carbons, rather than by chemically shifted single pi* transitions. This quite 'fullerene-like' behavior, with only minor reminiscence of either graphite or benzene spectral features, is used to argue that long-range effects must be important to build up the dominating single excitonic pi* feature in graphite.