Identification of Four C₄₀ Isomers by Means of a Theoretical XPS/NEXAFS Spectra Study

Abstract

XPS and NEXAFS spectra of four stable C isomers [29( C), 31( C ), 38( D), and 39( D)] have been investigated theoretically. We combined density functional theory and the full core hole potential method to simulate C 1s XPS and NEXAFS spectra for nonequivalent carbon atoms of four stable C fullerene isomers. The NEXAFS showed obvious dependence on the four C isomers, and XPS spectra are distinct for all four isomers, which can be employed to identify the four stable structures of C. Furthermore, the individual components of the spectra according to different categories have been investigated, and the relationship between the spectra and the local structures of C atoms was also explored.

Theoretical Studies on the Structural and Spectral Properties of Several Classical and Nonclassical C78 Isomers and Its Novel Chlorinated Derivative C78Cl24

“…Therefore, the results show that the influence of different basis sets can be reasonable ignored. According to the previous studies, the BP86 functional and the IGLO-III basis set are suitable for calculating the spectra of carbon-based materials, such as C 40 , C 56 , C 66 , C 84 , C 86 , DNA, nanotubes, etc. The simulated X-ray spectra of these materials were consistent with the experimental results. ,, On the basis of the earlier discussion, we used the BP86 functional and the IGLO-III basis set and mainly focused on the spectral differences caused by the difference of isomers.…”

Landscape of s-triazine molecule on Si(100) by a theoretical x-ray photoelectron spectroscopy and x-ray absorption near-edge structure spectra study

“…Among the soft x-ray spectroscopies, the x-ray photoelectron spectroscopy (XPS) and the x-ray absorption near-edge structure (XANES) spectrum are powerful technologies to explore interfacial structure of single or ordered monolayers adsorbed on surfaces. [1,[21][22][23][24][25][26] The XPS describes the ionization of electrons at core level to display the chemical states of specific objects, while the XANES spectroscopy maps out characteristics of virtual orbitals. Historically, the XANES spectroscopies of small cluster models have been implemented theoretically for adsorbate of organic layers on Si(100) surface.…”