화학공학소재연구정보센터
Thin Solid Films, Vol.306, No.1, 17-22, 1997
Theoretical Simulation of Resonance Raman Bands of Amorphous-Carbon
Simulations of resonance Raman spectra of chromophore models for amorphous carbon were carried out in consideration of resonance enhancement by using the Albrecht A term. Relative resonance Raman intensity of each vibrational mode was calculated with the electronic transition analysis by a Complete Neglect of Differential Overlaps (CNDO/S) method including configuration interaction and the vibrational analysis by a Parametric Method 3 (PM3) method. Condensed aromatic cluster containing four to six benzene rings gave similar spectra as reported experimental spectra excited with the incident photon energy of 2.41 or 2.54 eV. A slight high-frequency shift of the main peak of Raman spectrum was simulated on sp(2) clusters of smaller size which have higher resonance energies compared to the above condensed aromatic clusters. These simulated results were consistent with reported dependence of incident photon energies for the band shape of Raman spectra and suggested that a complex of many sizes of sp(2) clusters which have six or less benzenes is the origin of resonance Raman spectra of amorphous carbon. Attached sp(3) carbon round sp(2) carbon chromophore showed little effect on the band shape of calculated resonance Raman spectra. It was postulated that information on sp(3) network structure hardly appears in resonance Raman spectra compared to sp(2) cluster when a visible light is used for the excitation.