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论文类型：期刊论文

发表时间：2011-05-01

发表刊物：JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE

收录刊物：Scopus、SCIE、EI

卷号：8

期号：5,SI

页面范围：831-841

ISSN号：1546-1955

关键字：Hydrocarbon; Raman; Vibrational Mode; First-Principles

摘要：We have investigated the Raman spectra of the neutral, cationic, anionic hydrocarbon products CaYb (a <= 2; b <= 2a + 2; Y=H, D, T) which generated by plasma interaction with carbon plasma facing material using density functional theory calculations and listed a detailed vibration spectra database for all the hydrocarbon molecules. Our simulation results comparable to the known experimental data very well. For assigned feature peak and understood the shift trend, we choose CY2 radical, CY4 molecule, C2Y4 molecule, and C2Y6 molecule as respective discussed system. Under isotopic effect, the main feature peak shows red-shift trend, and based on the charge effect the shape of Raman spectrum and the intensity of the feature peak were found a huge change. The coupled between difference vibrational modes were found in C2Y4 molecule and C2Y6 molecule, the overlapping of the vibrational level may also bring about the location of the vibrational peak shift toward high-wavenumber or low-wavenumber.