(a) N3 molecule adsorbed on , calculated using CASTEP (Ref. 23) at the DFT-GGA level (see text for details), and (b) chemical structure of the N3 molecule.
Schematic of the electrospray system showing the molecular beam traveling from left to right as it leaves the high voltage hollow needle, passes via apertures through differentially pumped chambers, and is incident upon the sample.
O core-level spectra measured using . Total instrument resolutions were and for the mono- and multilayers, respectively.
S core-level spectra measured using . Total instrument resolutions were and for the mono- and multilayers, respectively.
(a) C core-level spectrum measured using , and (b) N core-level spectrum measured using . Total instrument resolutions were and , respectively.
Valence band PES spectra of the clean substrate and of a monolayer of N3, adjacent to a N NEXAFS spectrum of the N3 monolayer. The NEXAFS spectrum is also shown shifted by to align with the optical HOMO-LUMO gap of . The optical bandgap of rutile (Ref. 16) is also indicated. The PES spectra were measured using and had a total instrument resolution of . The NEXAFS spectrum was taken over the photon energy range and had a photon energy resolution of .
N RPES data for the monolayer. Valence band spectra with a BE range of were acquired over the photon energy range . Photon energy resolution was .
N RPES and N NEXAFS spectra of the N3 multilayer and monolayer. The RPES spectra shown here are BE integrations from over the datasets. Also shown are magnifications of the and region. The RPES:NEXAFS intensity ratios for the multilayer are measured to be and , and for the monolayer as and .
Photon energy slices of the multilayer RPES data taken at pre-edge, LUMO, and photon energies to give a clearer view of the misaligned peaks.
DFT calculations showing electron orbitals of a geometry-optimized free N3 molecule.
BEs (eV) calibrated to the substrate O peak at (Ref. 22).
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