By means of vibrational spectroscopy and density functional theory (DFT), we investigate CO adsorption on phosphorene-based systems. We find stable CO adsorption at room temperature on both phosphorene and bulk black phosphorus. The adsorption energy and vibrational spectrum are calculated for several possible configurations of the CO overlayer. We find that the vibrational spectrum is characterized by two different C-O stretching energies. The experimental data are in good agreement with the prediction of the DFT model and reveal the unusual C-O vibrational band at 165-180 meV, activated by the lateral interactions in the CO overlayer. [Figure not available: see fulltext.]
Unusually strong lateral interaction in the CO overlayer in phosphorene-based systems
Vitiello MS;Viti L;
2016
Abstract
By means of vibrational spectroscopy and density functional theory (DFT), we investigate CO adsorption on phosphorene-based systems. We find stable CO adsorption at room temperature on both phosphorene and bulk black phosphorus. The adsorption energy and vibrational spectrum are calculated for several possible configurations of the CO overlayer. We find that the vibrational spectrum is characterized by two different C-O stretching energies. The experimental data are in good agreement with the prediction of the DFT model and reveal the unusual C-O vibrational band at 165-180 meV, activated by the lateral interactions in the CO overlayer. [Figure not available: see fulltext.]I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
