A combined DFT/HREELS study of the vibrational modes of terphenylthiol SAMs

Houplin, J.; Amiaud, L.; Sedzik, Thomas; Dablemont, Céline; Teillet‐Billy, D.; Rougeau, N.; Lafosse, A.

doi:10.1140/epjd/e2015-60240-3

Cited by 5 publications

(16 citation statements)

References 33 publications

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“…Spectra measured over the extended range À15 r E loss r 1200 meV were discussed in detail in a previous publication. 12 Quasi-elastic (i.e. elastic reflectivity) and inelastic (i.e.…”

Section: Hreels Characterization Of Samsmentioning

confidence: 99%

“…2(a). LUMO and HOMO calculated for the isolated TPT molecule 12,35 are positioned with respect to the Fermi Level. The general trend found for DOS, as deduced from compared NEXAFS [16][17][18][19][20] and ISEELS 21 measurements, was converted into intensity of the shading, the latter being directly related to the observed DOS (on the left hand side).…”

Section: Elastic Reflectivity and Dos Above Vacuum Levelmentioning

confidence: 99%

“…Extended energy loss spectra were discussed in detail in a previous publication. 12 Based on DFT calculations performed on the isolated molecule, vibrational assignments were proposed. We focus in this paper on the vibrational excitation functions recorded for selected energy losses, ascribed to fundamental mode excitations (Dv = 1, losses at 56, 94, 124, 146, 160, 184, 196, 379 meV), to two-fold successive inelastic scattering events (2 Â Dv = 1, loss at 756 meV), and to overtone excitations (Dv = 2 and 3, losses at 742 and 1090 meV).…”

Section: Inelastic Excitation Functions and Vibrational Excitation Me...mentioning

confidence: 99%

“…Most of them are strongly coupled and difficult to describe. 12 In Fig. 3 are shown the specular inelastic excitation functions recorded for the losses E loss = 94, 124, 146, 160, 184, and 196 meV.…”

Section: Inelastic Excitation Functions and Vibrational Excitation Me...mentioning

confidence: 99%

“…The observed losses were attributed to the excitation of fundamental vibrational modes, based on DFT calculations performed on the isolated molecules. 12 An interesting series of overtones was observed at about 6 eV, which allowed modelling the unresolved stretching mode n(CH) behaviour by a 1D anharmonic oscillator. This type of overtone series is one of the signatures for vibrational excitation through electron attachment.…”

Section: Introductionmentioning

confidence: 99%

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DOS and electron attachment effects in the electron-induced vibrational excitation of terphenylthiol SAMs

Houplin

Amiaud

Dablemont

et al. 2015

Phys. Chem. Chem. Phys.

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Low energy electron scattering on terphenylthiol (TPT, HS-(C6H4)2-C6H5) self-assembled monolayers (SAMs) deposited onto gold was investigated using high resolution electron energy loss spectroscopy (HREELS) by recording specular elastic and inelastic excitation functions. The electron elastic reflectivity could be directly compared to the sample density-of-states (DOS) above vacuum level. A high reflectivity region was observed in the range 7.2-8.6 eV. Inelastic excitation functions were studied to get insights into the mechanisms involved in the excitation of a selection of vibrational modes (dipolar and impact scattering). In particular, a resonant mechanism was observed in the excitation of the stretching mode ν(CC) at 196 meV. The purely resonant contribution to the electron-induced excitation of the stretching modes ν(CH) (379 meV) could be extracted from the overtone excitation. It is located at 7.2 eV above the vacuum level and is characterized by a width of 3.4 eV.

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“…Spectra measured over the extended range À15 r E loss r 1200 meV were discussed in detail in a previous publication. 12 Quasi-elastic (i.e. elastic reflectivity) and inelastic (i.e.…”

Section: Hreels Characterization Of Samsmentioning

confidence: 99%

Section: Elastic Reflectivity and Dos Above Vacuum Levelmentioning

confidence: 99%

Section: Inelastic Excitation Functions and Vibrational Excitation Me...mentioning

confidence: 99%

Section: Inelastic Excitation Functions and Vibrational Excitation Me...mentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

DOS and electron attachment effects in the electron-induced vibrational excitation of terphenylthiol SAMs

Houplin

Amiaud

Dablemont

et al. 2015

Phys. Chem. Chem. Phys.

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Substrate-Directed Growth of N-Heteropolycyclic Molecules on a Metal Surface

Maaß

Stein

Kohl³

et al. 2016

J. Phys. Chem. C

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N-Heteropolycyclic compounds are promising organic n-channel semiconductors for applications in field effect transistors. The adsorption behavior of these molecules on inorganic substrates is of great interest, since it affects the transport properties. Utilizing high-resolution electron energyloss spectroscopy (HREELS) and density functional theory (DFT), we determined the adsorption geometry of three different N-heteropolycyclic molecules as a function of coverage on Au(111). All three π-conjugated aromatic molecules adopt a planar geometry with respect to the substrate in both the monolayer (ML) and thin films (up to 10 ML). Contrary, in their crystal structure the molecules are tilted up to 82°between the molecular planes in neighboring stacks. Electronic HREELS and DFT calculations allowed the determination of the optical gaps of the molecules which are unaffected by the nitrogen substitution of the polycyclic aromatic hydrocarbons, while the frontier orbitals of the N-heteropolycyclic compounds are stabilized. The present study provides important aspects such as adsorption and electronic properties which are essential for designing organic-molecules-based electronic devices.

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Electron Processing at 50 eV of Terphenylthiol Self-Assembled Monolayers: Contributions of Primary and Secondary Electrons

et al. 2015

Self Cite

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Aromatic self-assembled monolayers (SAMs) can serve as platforms for development of supramolecular assemblies driven by surface templates. For many applications, electron processing is used to locally reinforce the layer. To achieve better control of the irradiation step, chemical transformations induced by electron impact at 50 eV of terphenylthiol SAMs are studied, with these SAMs serving as model aromatic SAMs. High-resolution electron energy loss spectroscopy (HREELS) and electron-stimulated desorption (ESD) of neutral fragment measurements are combined to investigate electron-induced chemical transformation of the layer. The decrease of the CH stretching HREELS signature is mainly attributed to dehydrogenation, without a noticeable hybridization change of the hydrogenated carbon centers. Its evolution as a function of the irradiation dose gives an estimate of the effective hydrogen content loss cross-section, σ = 2.7-4.7 × 10(-17) cm(2). Electron impact ionization is the major primary mechanism involved, with the impact electronic excitation contributing only marginally. Therefore, special attention is given to the contribution of the low-energy secondary electrons to the induced chemistry. The effective cross-section related to dissociative secondary electron attachment at 6 eV is estimated to be 1 order of magnitude smaller. The 1 eV electrons do not induce significant chemical modification for a 2.5 mC cm(-2) dose, excluding their contribution.

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A combined DFT/HREELS study of the vibrational modes of terphenylthiol SAMs

Cited by 5 publications

References 33 publications

DOS and electron attachment effects in the electron-induced vibrational excitation of terphenylthiol SAMs

DOS and electron attachment effects in the electron-induced vibrational excitation of terphenylthiol SAMs

Substrate-Directed Growth of N-Heteropolycyclic Molecules on a Metal Surface

Electron Processing at 50 eV of Terphenylthiol Self-Assembled Monolayers: Contributions of Primary and Secondary Electrons

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