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Indexed by:期刊论文

Date of Publication:2011-05-01

Journal:JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE

Included Journals:Scopus、SCIE、EI

Volume:8

Issue:5,SI

Page Number:831-841

ISSN No.:1546-1955

Key Words:Hydrocarbon; Raman; Vibrational Mode; First-Principles

Abstract: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.