Signature of nanodiamond in Raman spectra: a density functional theoretical study.

Nanocrystalline diamond (NCD) has attracted great attention both experimentally and theoretically in the past few years. The identification of the presence and the amount of NCD in amorphous carbon film has been a challenging issue. Although Raman spectroscopy has become a standard tool for the characterization of various carbon phases, a simple criterion for identifying NCD has not yet been well-established. In the present work, a theoretical study of the Raman spectra of the model compounds of NCD is presented on the basis of the density functional calculations. The reliability of the computational approach has been tested by comparing the predicated Raman spectra of several reference molecules to those obtained experimentally. To show the unique Raman spectrum of a NCD phase, a series of the model compounds of various carbon materials including tetrahedral and hexagonal clusters, and trans-polyacetylene fragments, were considered, and subsequently their Raman spectra below 2000 cm(-1) were calculated and compared with each other. The calculated results indicate that the relatively stronger broad peak at about 480 cm(-1) could be used as the signature of a NCD phase in the sample.