Raman spectra of nitrogen-doped tetrahedral amor- phous carbon from first principles

The non-resonant vibrational Raman spectra of nitrogen-doped tetrahedral amorphous carbon have been calculated from first principles, including the generation of a structural model, and the calculation of vibrational frequencies, vibrational eigenmodes and Raman coupling tensors. The calculated Rama...

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Bibliographic Details
Published inChinese science bulletin no. 23; pp. 4376 - 4380
Main Author NIU Li ZHU JiaQi GAO Wei HAN Xiao DU ShanYi
Format Journal Article
LanguageEnglish
Published 2009
Subjects
伸缩振动
共振拉曼光谱
四面体非晶碳
振动频率
氮掺杂
第一原理
结构模型
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Summary:The non-resonant vibrational Raman spectra of nitrogen-doped tetrahedral amorphous carbon have been calculated from first principles, including the generation of a structural model, and the calculation of vibrational frequencies, vibrational eigenmodes and Raman coupling tensors. The calculated Raman spectra are in good agreement with the experimental results. The broad band at around 500 cm^-1 arises from mixed bonds. The T peak originates from the vibrations of sp^3 carbon and the G peak comes from the stretching vibrations of sp^2-type bonding of C=C and C=N. The simulation results indicate the direct contribution of N vibrations to Raman spectra.
Bibliography:Raman spectra, first principles, nitrogen doping, tetrahedral amorphous carbon
11-1785/N
TN253
TB383
ISSN:1001-6538
1861-9541