Torres P., Cotte I., Mina N., Hernandez S.P., Chamberlain R.T., Garcia J., Lareau R., Castro M.E.
The University of Puerto Rico, US
Keywords: atomic force microscopy, density functional theory calculations, Raman force microscopy, surface chemistry, ultra thin films of RDX
Density functional theory calculations (DFT), Raman and atomic force microscopy (AFM) were employed to study the surface chemistry of ultra thin films of RDX on glass substrates. The preparation method played a major role in the morphology of the RDX films. Dispersed particles (500 nm) and larger (25 mm) crystals were observed in AFM. The vibrational fingerprint of RDX indicates the presence of b and a RDX phases. DFT calculations predict the RDX molecule to have all three NO2 groups in axial position with respect to a distorted triazine ring. The agreement between calculated and measured Raman frequencies was excellent. Measured Raman intensities and depolarization ratios were found to lie between 0.61 and 0.75, indicating that the vibrational modes have low symmetry.
Journal: TechConnect Briefs
Volume: 2, Technical Proceedings of the 2002 International Conference on Computational Nanoscience and Nanotechnology
Published: April 22, 2002
Pages: 443 - 446
Industry sector: Advanced Materials & Manufacturing
Topic: Informatics, Modeling & Simulation
ISBN: 0-9708275-6-3