Unusually strong lateral interaction in the CO overlayer in phosphorene-based systems
phosphorene, vibrational spectroscopy, density functional theory, carbon monoxide
By means of vibrational spectroscopy and density functional theory (DFT), weinvestigate CO adsorption on phosphorene-based systems. We find stable COadsorption at room temperature on both phosphorene and bulk black phosphorus.The adsorption energy and vibrational spectrum are calculated for severalpossible configurations of the CO overlayer. We find that the vibrational spectrumis characterized by two different C–O stretching energies. The experimentaldata are in good agreement with the prediction of the DFT model and revealthe unusual C–O vibrational band at 165–180 meV, activated by the lateralinteractions in the CO overlayer.
Tsinghua University Press
Antonio Politano,Miriam Serena Vitiello,Leonardo Viti,Jin Hu,Zhiqiang Mao,Jiang Wei,Gennaro Chiarello,Danil W. Boukhvalov, Unusually strong lateral interaction in the CO overlayer in phosphorene-based systems. NanoRes.2016, 9(9): 2598–2605