IR absorption spectra for SixOy-nH2O molecular clusters using density functional theory

L. Huang; S. G. Lambrakos; L. Massa

doi:10.1117/12.2317764

11 September 2018 IR absorption spectra for Si_xO_y-nH₂O molecular clusters using density functional theory

L. Huang, S. G. Lambrakos, L. Massa

Proceedings Volume 10734, Quantum Nanophotonics 2018; 107340G (2018) https://doi.org/10.1117/12.2317764
Event: SPIE Nanoscience + Engineering, 2018, San Diego, California, United States

Abstract

Calculations are presented of vibrational absorption spectra for energy minimized structures of Si_xO_y-nH₂O molecular clusters using density function theory (DFT). DFT can provide interpretation of absorption spectra with respect to molecular structure for excitation by electromagnetic waves at frequencies within the IR range. The absorption spectrum corresponding to excitation states of Si_xO_y-nH₂O molecular clusters consisting of relatively small numbers of atoms should be associated with response features that are intermediate between that of isolated molecules and that of a bulk system. DFT calculated absorption spectra represent quantitative estimates that can be correlated with additional information obtained from laboratory measurements. The DFT software GAUSSIAN was used for the calculations of excitation states presented here.

Citation Download Citation

L. Huang, S. G. Lambrakos, and L. Massa "IR absorption spectra for Si_xO_y-nH₂O molecular clusters using density functional theory", Proc. SPIE 10734, Quantum Nanophotonics 2018, 107340G (11 September 2018); https://doi.org/10.1117/12.2317764

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