Vibrational and electronic structure analysis of a carbon dioxide interaction with functionalized single-walled carbon nanotubes.

Abstract

Electronic and vibrational properties of different single-walled carbon nanotubes (SWNTs) interacting with a CO2 molecule are investigated through the use of density functional theory (DFT) calculations and the discrete variable representation (DVR) method, respectively. We observed a considerable geometry difference between pristine and doped nanotubes… (More)
DOI: 10.1021/jp312622s

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