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EnglishCarbon structures comprising sp1 chains (e.g., polyynes or cumulenes) can be synthesized by exploiting on-surface chemistry and molecular self-assembly of organic precursors, opening to the use of the full experimental and theoretical surface-science toolbox for their characterization. In particular, polarized near-edge X-ray absorption fine structure (NEXAFS) can be used to determine molecular adsorption angles and is here also suggested as a probe to discriminate sp1/sp2 character in the structures. We present an ab initio study of the polarized NEXAFS spectrum of model and real sp1/sp2 materials. Calculations are performed within density functional theory with plane waves and pseudopotentials, and spectra are computed by core-excited C potentials. We evaluate the dichroism in the spectrum for ideal carbynes and highlight the main differences relative to typical sp2 systems. We then consider a mixed polymer alternating sp1 C4 units with sp2 biphenyl groups, recently synthesized on Au(111), as well as other linear structures and two-dimensional networks, pointing out a spectral line shape specifically due to the the presence of linear C chains. Our study suggests that the measurements of polarized NEXAFS spectra could be used to distinctly fingerprint the presence of sp1 hybridization in surface-grown C structures.
Fingerprints of sp1 Hybridized C in the near-edge X-ray absorption spectra of surface-grown materials / G. Fratesi, S. Achilli, N. Manini, G. Onida, A. Baby, A. Ravikumar, A. Ugolotti, G.P. Brivio, A. Milani, C.S. Casari. - In: MATERIALS. - ISSN 1996-1944. - 11:12(2018 Dec 15), pp. 2556.1-2556.16.
| Titolo: | Fingerprints of sp1 Hybridized C in the near-edge X-ray absorption spectra of surface-grown materials |
| Autori: | ACHILLI, SIMONA (Secondo) |
| Parole Chiave: | C 1s absorption; Carbynes; Density functional theory; Near edge X-ray absorption spectroscopy; On-surface chemistry; Self-assembly; Materials Science (all) |
| Settore Scientifico Disciplinare: | Settore FIS/03 - Fisica della Materia Settore CHIM/02 - Chimica Fisica |
| Data di pubblicazione: | 15-dic-2018 |
| Rivista: | |
| Tipologia: | Article (author) |
| Digital Object Identifier (DOI): | http://dx.doi.org/10.3390/ma11122556 |
| Appare nelle tipologie: | 01 - Articolo su periodico |
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|---|---|---|---|---|
| materials-11-02556.pdf | pdf dell'editore | Publisher's version/PDF | Open Access Visualizza/Apri |
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